6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

C146H98Cl5F18N39O10 — CID 167633655

IUPAC6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1COc2cc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1.C=C1COc2cc(-c3nc(F)c(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3nc(F)c(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C30H20ClF4N7O2.2C29H19ClF4N8O2.2C29H20ClF3N8O2/c1-13-12-44-23-7-14(2-4-20(23)36-13)29-37-26(28(32)38-29)27-19-10-18(19)22-6-15(8-25(43)42(22)27)17-9-16(31)3-5-21(17)41-11-24(39-40-41)30(33,34)35;1-12-11-44-21-6-13(2-4-18(21)35-12)27-37-24(26(31)38-27)25-15-8-16(15)28-36-19(9-23(43)42(25)28)17-7-14(30)3-5-20(17)41-10-22(39-40-41)29(32,33)34;1-12-11-44-21-6-13(2-4-18(21)35-12)24-26(31)38-27(37-24)25-15-8-16(15)28-36-19(9-23(43)42(25)28)17-7-14(30)3-5-20(17)41-10-22(39-40-41)29(32,33)34;1-13-12-43-23-6-14(2-4-19(23)35-13)27-34-10-21(36-27)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33;1-13-12-43-23-6-14(2-4-19(23)35-13)21-10-34-27(36-21)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33/h2-9,11,18-19,27,36H,1,10,12H2,(H,37,38);2*2-7,9-10,15-16,25,35H,1,8,11H2,(H,37,38);2*2-7,9-11,16-17,26,35H,1,8,12H2,(H,34,36)
InChIKeyODXBZYOWCXQSQI-UHFFFAOYSA-N
MW3077.88 g/mol
LogP28.91
Rot. Bonds20

About 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one

6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (PubChem CID 167633655) has the molecular formula C146H98Cl5F18N39O10 and a molecular weight of 3077.88 g/mol. Its IUPAC name is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.

Molecular Properties

Compound Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
PubChem CID167633655
Molecular FormulaC146H98Cl5F18N39O10
Molecular Weight3077.88 g/mol
Exact Mass3073.65
IUPAC Name6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one
SMILESC=C1COc2cc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1.C=C1COc2cc(-c3nc(F)c(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3nc(F)c(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1
InChIInChI=1S/C30H20ClF4N7O2.2C29H19ClF4N8O2.2C29H20ClF3N8O2/c1-13-12-44-23-7-14(2-4-20(23)36-13)29-37-26(28(32)38-29)27-19-10-18(19)22-6-15(8-25(43)42(22)27)17-9-16(31)3-5-21(17)41-11-24(39-40-41)30(33,34)35;1-12-11-44-21-6-13(2-4-18(21)35-12)27-37-24(26(31)38-27)25-15-8-16(15)28-36-19(9-23(43)42(25)28)17-7-14(30)3-5-20(17)41-10-22(39-40-41)29(32,33)34;1-12-11-44-21-6-13(2-4-18(21)35-12)24-26(31)38-27(37-24)25-15-8-16(15)28-36-19(9-23(43)42(25)28)17-7-14(30)3-5-20(17)41-10-22(39-40-41)29(32,33)34;1-13-12-43-23-6-14(2-4-19(23)35-13)27-34-10-21(36-27)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33;1-13-12-43-23-6-14(2-4-19(23)35-13)21-10-34-27(36-21)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33/h2-9,11,18-19,27,36H,1,10,12H2,(H,37,38);2*2-7,9-10,15-16,25,35H,1,8,11H2,(H,37,38);2*2-7,9-11,16-17,26,35H,1,8,12H2,(H,34,36)
InChIKeyODXBZYOWCXQSQI-UHFFFAOYSA-N
XLogP28.91
TPSA564.81 Ų
H-Bond Donors10
H-Bond Acceptors44
Rotatable Bonds20
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003077.88
LogP ≤ 528.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1044

Analyze 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-3-[2-[[(1S)-1-(7-chloro-4,5-dihydroimidazo[1,5-a]quinolin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one;(4R)-3-[2-[[(1S)-1-(7-chloro-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl)ethyl]amino]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one;(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4H-imidazo[5,1-c][1,4]benzoxazin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one;(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 157785231
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-(8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 166047822
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-(3,4-dihydro-2H-1,4-benzoxazin-7-yl)-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 166047836
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[4-[2-(cyclopropylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-5-fluoro-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
CID 166047866
7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 167066641
7-[2-[6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 167066723
7-[5-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-2-yl]-4H-1,4-benzoxazin-3-one
CID 167066761
7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 167066763
7-[2-[9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 167066764
7-[2-[9-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 167066766
7-[2-[6-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 167066791
7-[2-[6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-1H-imidazol-5-yl]-4H-1,4-benzoxazin-3-one
CID 167066793

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The IUPAC name of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one (CID 167633655) is 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one.
What is the SMILES notation for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The canonical SMILES for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is C=C1COc2cc(-c3cnc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3nc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]c3F)ccc2N1.C=C1COc2cc(-c3nc(F)c(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3nc(F)c(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.C=C1COc2cc(-c3ncc(C4C5CC5c5nc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc2N1.
What is the InChIKey of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
The InChIKey is ODXBZYOWCXQSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF4N7O2.2C29H19ClF4N8O2.2C29H20ClF3N8O2/c1-13-12-44-23-7-14(2-4-20(23)36-13)29-37-26(28(32)38-29)27-19-10-18(19)22-6-15(8-25(43)42(22)27)17-9-16(31)3-5-21(17)41-11-24(39-40-41)30(33,34)35;1-12-11-44-21-6-13(2-4-18(21)35-12)27-37-24(26(31)38-27)25-15-8-16(15)28-36-19(9-23(43)42(25)28)17-7-14(30)3-5-20(17)41-10-22(39-40-41)29(32,33)34;1-12-11-44-21-6-13(2-4-18(21)35-12)24-26(31)38-27(37-24)25-15-8-16(15)28-36-19(9-23(43)42(25)28)17-7-14(30)3-5-20(17)41-10-22(39-40-41)29(32,33)34;1-13-12-43-23-6-14(2-4-19(23)35-13)27-34-10-21(36-27)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33;1-13-12-43-23-6-14(2-4-19(23)35-13)21-10-34-27(36-21)26-16-8-17(16)28-37-20(9-25(42)41(26)28)18-7-15(30)3-5-22(18)40-11-24(38-39-40)29(31,32)33/h2-9,11,18-19,27,36H,1,10,12H2,(H,37,38);2*2-7,9-10,15-16,25,35H,1,8,11H2,(H,37,38);2*2-7,9-11,16-17,26,35H,1,8,12H2,(H,34,36).
What are the key properties of 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one?
6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one has a molecular weight of 3077.88 g/mol, XLogP of 28.91, 20 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-2-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[4-fluoro-2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-fluoro-4-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[2-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-5-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;9-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-[5-(3-methylidene-4H-1,4-benzoxazin-7-yl)-1H-imidazol-2-yl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one is sourced from PubChem (CID 167633655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).