4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one

C276H314N30O15 — CID 157118489

IUPAC4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one
SMILESCCC1(c2ccccc2)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1[nH]nc2c1C(C)(c1cccc(C(N)=O)c1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCC1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCCC1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(COc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc(C2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1
InChIInChI=1S/C23H26N2O.C22H25N3O2.3C22H23N3O.C22H24N2O.C22H26N2O.C21H22N2O2.3C21H24N2O.C19H26N2O.C18H24N2O/c1-14-20-18(25-24-14)11-16-12-22(2,3)13-19(26)21(16)23(20)10-6-8-15-7-4-5-9-17(15)23;1-12-18-16(25-24-12)9-14-10-21(2,3)11-17(26)19(14)22(18,4)15-7-5-6-13(8-15)20(23)27;3*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;1-13-19-17(24-23-13)10-15-11-21(2,3)12-18(25)20(15)22(19)9-8-14-6-4-5-7-16(14)22;1-5-22(16-9-7-6-8-10-16)19-14(2)23-24-17(19)11-15-12-21(3,4)13-18(25)20(15)22;1-12-18-15(23-22-12)8-13-9-20(2,3)10-16(24)19(13)21(18)11-25-17-7-5-4-6-14(17)21;3*1-13-18-16(23-22-13)10-14-11-20(2,3)12-17(24)19(14)21(18,4)15-8-6-5-7-9-15;1-12-16-14(21-20-12)9-13-10-18(2,3)11-15(22)17(13)19(16)7-5-4-6-8-19;1-11-15-13(20-19-11)8-12-9-17(2,3)10-14(21)16(12)18(15)6-4-5-7-18/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,24,25);5-8H,9-11H2,1-4H3,(H2,23,27)(H,24,25);3*6-8,10H,9,11-12H2,1-4H3,(H,24,25);4-7H,8-12H2,1-3H3,(H,23,24);6-10H,5,11-13H2,1-4H3,(H,23,24);4-7H,8-11H2,1-3H3,(H,22,23);3*5-9H,10-12H2,1-4H3,(H,22,23);4-11H2,1-3H3,(H,20,21);4-10H2,1-3H3,(H,19,20)/t;;2*22-;;;;;2*21-;;;/m..10....10.../s1
InChIKeyAHRIVDJCJFLWFR-BHFPTJDGSA-N
MW4291.74 g/mol
LogP55.62
Rot. Bonds10

About 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one

4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one (PubChem CID 157118489) has the molecular formula C276H314N30O15 and a molecular weight of 4291.74 g/mol. Its IUPAC name is 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one
PubChem CID157118489
Molecular FormulaC276H314N30O15
Molecular Weight4291.74 g/mol
Exact Mass4288.47
IUPAC Name4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one
SMILESCCC1(c2ccccc2)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1[nH]nc2c1C(C)(c1cccc(C(N)=O)c1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCC1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCCC1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(COc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc(C2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1
InChIInChI=1S/C23H26N2O.C22H25N3O2.3C22H23N3O.C22H24N2O.C22H26N2O.C21H22N2O2.3C21H24N2O.C19H26N2O.C18H24N2O/c1-14-20-18(25-24-14)11-16-12-22(2,3)13-19(26)21(16)23(20)10-6-8-15-7-4-5-9-17(15)23;1-12-18-16(25-24-12)9-14-10-21(2,3)11-17(26)19(14)22(18,4)15-7-5-6-13(8-15)20(23)27;3*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;1-13-19-17(24-23-13)10-15-11-21(2,3)12-18(25)20(15)22(19)9-8-14-6-4-5-7-16(14)22;1-5-22(16-9-7-6-8-10-16)19-14(2)23-24-17(19)11-15-12-21(3,4)13-18(25)20(15)22;1-12-18-15(23-22-12)8-13-9-20(2,3)10-16(24)19(13)21(18)11-25-17-7-5-4-6-14(17)21;3*1-13-18-16(23-22-13)10-14-11-20(2,3)12-17(24)19(14)21(18,4)15-8-6-5-7-9-15;1-12-16-14(21-20-12)9-13-10-18(2,3)11-15(22)17(13)19(16)7-5-4-6-8-19;1-11-15-13(20-19-11)8-12-9-17(2,3)10-14(21)16(12)18(15)6-4-5-7-18/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,24,25);5-8H,9-11H2,1-4H3,(H2,23,27)(H,24,25);3*6-8,10H,9,11-12H2,1-4H3,(H,24,25);4-7H,8-12H2,1-3H3,(H,23,24);6-10H,5,11-13H2,1-4H3,(H,23,24);4-7H,8-11H2,1-3H3,(H,22,23);3*5-9H,10-12H2,1-4H3,(H,22,23);4-11H2,1-3H3,(H,20,21);4-10H2,1-3H3,(H,19,20)/t;;2*22-;;;;;2*21-;;;/m..10....10.../s1
InChIKeyAHRIVDJCJFLWFR-BHFPTJDGSA-N
XLogP55.62
TPSA660.15 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms321
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004291.74
LogP ≤ 555.62
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Analyze 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one with MolForge

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What is the IUPAC name of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one?
The IUPAC name of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one (CID 157118489) is 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one.
What is the SMILES notation for 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one?
The canonical SMILES for 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one is CCC1(c2ccccc2)C2=C(Cc3n[nH]c(C)c31)CC(C)(C)CC2=O.Cc1[nH]nc2c1C(C)(c1cccc(C(N)=O)c1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C(C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCC1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCCC1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(CCc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1C1(COc3ccccc31)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.Cc1[nH]nc2c1[C@](C)(c1ccccc1)C1=C(C2)CC(C)(C)CC1=O.[C-]#[N+]c1cccc(C2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.[C-]#[N+]c1cccc([C@]2(C)C3=C(Cc4n[nH]c(C)c42)CC(C)(C)CC3=O)c1.
What is the InChIKey of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one?
The InChIKey is AHRIVDJCJFLWFR-BHFPTJDGSA-N. The full InChI is InChI=1S/C23H26N2O.C22H25N3O2.3C22H23N3O.C22H24N2O.C22H26N2O.C21H22N2O2.3C21H24N2O.C19H26N2O.C18H24N2O/c1-14-20-18(25-24-14)11-16-12-22(2,3)13-19(26)21(16)23(20)10-6-8-15-7-4-5-9-17(15)23;1-12-18-16(25-24-12)9-14-10-21(2,3)11-17(26)19(14)22(18,4)15-7-5-6-13(8-15)20(23)27;3*1-13-19-17(25-24-13)9-14-11-21(2,3)12-18(26)20(14)22(19,4)15-7-6-8-16(10-15)23-5;1-13-19-17(24-23-13)10-15-11-21(2,3)12-18(25)20(15)22(19)9-8-14-6-4-5-7-16(14)22;1-5-22(16-9-7-6-8-10-16)19-14(2)23-24-17(19)11-15-12-21(3,4)13-18(25)20(15)22;1-12-18-15(23-22-12)8-13-9-20(2,3)10-16(24)19(13)21(18)11-25-17-7-5-4-6-14(17)21;3*1-13-18-16(23-22-13)10-14-11-20(2,3)12-17(24)19(14)21(18,4)15-8-6-5-7-9-15;1-12-16-14(21-20-12)9-13-10-18(2,3)11-15(22)17(13)19(16)7-5-4-6-8-19;1-11-15-13(20-19-11)8-12-9-17(2,3)10-14(21)16(12)18(15)6-4-5-7-18/h4-5,7,9H,6,8,10-13H2,1-3H3,(H,24,25);5-8H,9-11H2,1-4H3,(H2,23,27)(H,24,25);3*6-8,10H,9,11-12H2,1-4H3,(H,24,25);4-7H,8-12H2,1-3H3,(H,23,24);6-10H,5,11-13H2,1-4H3,(H,23,24);4-7H,8-11H2,1-3H3,(H,22,23);3*5-9H,10-12H2,1-4H3,(H,22,23);4-11H2,1-3H3,(H,20,21);4-10H2,1-3H3,(H,19,20)/t;;2*22-;;;;;2*21-;;;/m..10....10.../s1.
What are the key properties of 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one?
4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one has a molecular weight of 4291.74 g/mol, XLogP of 55.62, 10 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-4-(3-isocyanophenyl)-3,4,7,7-tetramethyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3-(3,4,7,7-tetramethyl-5-oxo-2,6,8,9-tetrahydrobenzo[f]indazol-4-yl)benzamide;3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3,4,7,7-tetramethyl-4-phenyl-2,6,8,9-tetrahydrobenzo[f]indazol-5-one;3',7',7'-trimethylspiro[1,2-dihydroindene-3,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3',7',7'-trimethylspiro[2,3-dihydro-1H-naphthalene-4,4'-2,6,8,9-tetrahydrobenzo[f]indazole]-5'-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,3'-2H-1-benzofuran]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclohexane]-5-one;3,7,7-trimethylspiro[2,6,8,9-tetrahydrobenzo[f]indazole-4,1'-cyclopentane]-5-one is sourced from PubChem (CID 157118489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).