(6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one

C175H188F3N19O10 — CID 161061809

IUPAC(6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(F)(F)F)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)ccc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3ncccc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H23N3O.C23H22N2O.C21H26N2O.C20H24N2O.C18H17F3N2O.C18H20N2O2.C18H20N2O.2C17H18N2O/c1-14-25-19(15-9-7-6-8-10-15)16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)26-14;1-22(2)19-13-11-16-10-12-17(15-8-6-5-7-9-15)25-20(16)23(19,3)14-18(24-4)21(22)26;1-19(2,3)16-11-9-13-8-10-15-20(4,5)18(24)14(22-7)12-21(15,6)17(13)23-16;1-12(2)14-9-7-13-8-10-16-19(3,4)18(23)15(21-6)11-20(16,5)17(13)22-14;1-16(2)12-7-5-10-6-8-13(18(19,20)21)23-14(10)17(12,3)9-11(22-4)15(16)24;1-17(2)13-8-6-11-7-9-14(22-5)20-15(11)18(13,3)10-12(19-4)16(17)21;1-11-6-7-12-8-9-14-17(2,3)16(21)13(19-5)10-18(14,4)15(12)20-11;1-10-5-6-12-7-8-13-11(2)15(20)14(18-4)9-17(13,3)16(12)19-10;1-16(2)13-8-7-11-6-5-9-19-14(11)17(13,3)10-12(18-4)15(16)20/h6-10,13,18H,11-12H2,1-4H3;5-10,12,14,19H,11,13H2,1-3H3;9,11-12,15H,8,10H2,1-6H3;7,9,11-12,16H,8,10H2,1-5H3;6,8-9,12H,5,7H2,1-3H3;7,9-10,13H,6,8H2,1-3,5H3;6-7,10,14H,8-9H2,1-4H3;5-6,9,11,13H,7-8H2,1-3H3;5-6,9-10,13H,7-8H2,1-3H3/t18-,23-;19-,23-;15-,21-;16-,20-;12-,17-;13-,18-;14-,18-;11-,13-,17-;13-,17-/m000000000/s1
InChIKeyUDMNMIFUQKHSJQ-ZWKJSLMLSA-N
MW2774.55 g/mol
LogP36.54
Rot. Bonds4

About (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one

(6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one (PubChem CID 161061809) has the molecular formula C175H188F3N19O10 and a molecular weight of 2774.55 g/mol. Its IUPAC name is (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one.

Molecular Properties

Compound Name(6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
PubChem CID161061809
Molecular FormulaC175H188F3N19O10
Molecular Weight2774.55 g/mol
Exact Mass2772.47
IUPAC Name(6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(F)(F)F)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)ccc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3ncccc3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C23H23N3O.C23H22N2O.C21H26N2O.C20H24N2O.C18H17F3N2O.C18H20N2O2.C18H20N2O.2C17H18N2O/c1-14-25-19(15-9-7-6-8-10-15)16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)26-14;1-22(2)19-13-11-16-10-12-17(15-8-6-5-7-9-15)25-20(16)23(19,3)14-18(24-4)21(22)26;1-19(2,3)16-11-9-13-8-10-15-20(4,5)18(24)14(22-7)12-21(15,6)17(13)23-16;1-12(2)14-9-7-13-8-10-16-19(3,4)18(23)15(21-6)11-20(16,5)17(13)22-14;1-16(2)12-7-5-10-6-8-13(18(19,20)21)23-14(10)17(12,3)9-11(22-4)15(16)24;1-17(2)13-8-6-11-7-9-14(22-5)20-15(11)18(13,3)10-12(19-4)16(17)21;1-11-6-7-12-8-9-14-17(2,3)16(21)13(19-5)10-18(14,4)15(12)20-11;1-10-5-6-12-7-8-13-11(2)15(20)14(18-4)9-17(13,3)16(12)19-10;1-16(2)13-8-7-11-6-5-9-19-14(11)17(13,3)10-12(18-4)15(16)20/h6-10,13,18H,11-12H2,1-4H3;5-10,12,14,19H,11,13H2,1-3H3;9,11-12,15H,8,10H2,1-6H3;7,9,11-12,16H,8,10H2,1-5H3;6,8-9,12H,5,7H2,1-3H3;7,9-10,13H,6,8H2,1-3,5H3;6-7,10,14H,8-9H2,1-4H3;5-6,9,11,13H,7-8H2,1-3H3;5-6,9-10,13H,7-8H2,1-3H3/t18-,23-;19-,23-;15-,21-;16-,20-;12-,17-;13-,18-;14-,18-;11-,13-,17-;13-,17-/m000000000/s1
InChIKeyUDMNMIFUQKHSJQ-ZWKJSLMLSA-N
XLogP36.54
TPSA331.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002774.55
LogP ≤ 536.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one with MolForge

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Launch Full Analysis

Related Compounds

(6aR,7R,10aS)-4-(4-methoxyphenyl)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131789
(6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131823
(6aR,7R,10aS)-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131941
(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485607
CID 157090332
CID 157090332
4-[4-[4-(1,1-Difluoroethoxy)phenyl]pyrimidin-2-yl]benzoic acid;4-[4-(3-fluorophenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-methoxyphenyl)pyrimidin-2-yl]benzoic acid;bis(4-[4-(4-methylphenyl)pyrimidin-2-yl]benzoic acid);4-[4-(4-phenylphenyl)pyrimidin-2-yl]benzoic acid;4-[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]benzoic acid
CID 157950491
(6aR,7R,10aS)-4-(2-fluorophenyl)-2-(3-fluoro-4-pyridinyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(2-piperidin-1-yl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-2-isoquinolin-4-yl-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 158093139
1-(2-Fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluorophenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-(2-methoxyphenyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(2-methoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(4-methylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione
CID 158286792
CID 158385207
CID 158385207
1-[2-[(Dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-phenylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 158739318
1-[2-[(Dimethylamino)methyl]phenyl]-4-pyridin-2-ylbutane-1,4-dione;1-[2-[(dimethylamino)methyl]phenyl]-4-pyrimidin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyridin-2-ylbutane-1,4-dione;1-(2-ethylphenyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-fluoro-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methoxy-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-(3-methyl-2-pyridinyl)-4-pyrimidin-2-ylbutane-1,4-dione;1-pyrimidin-2-yl-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione
CID 158960259
2-Methoxy-5-(4-propan-2-ylphenyl)pyridine;1-phenyl-4-propan-2-ylbenzene;2-phenyl-5-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyrimidine;2-(4-propan-2-ylphenyl)pyridine;3-(4-propan-2-ylphenyl)pyridine;4-(4-propan-2-ylphenyl)pyridine;2-(4-propan-2-ylphenyl)pyrimidine;4-(4-propan-2-ylphenyl)pyrimidine;5-(4-propan-2-ylphenyl)pyrimidine;1-propan-2-yl-4-[4-(trifluoromethyl)phenyl]benzene
CID 159185776

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The IUPAC name of (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one (CID 161061809) is (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one.
What is the SMILES notation for (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The canonical SMILES for (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(F)(F)F)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)ccc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(-c4ccccc4)c3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3ncccc3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The InChIKey is UDMNMIFUQKHSJQ-ZWKJSLMLSA-N. The full InChI is InChI=1S/C23H23N3O.C23H22N2O.C21H26N2O.C20H24N2O.C18H17F3N2O.C18H20N2O2.C18H20N2O.2C17H18N2O/c1-14-25-19(15-9-7-6-8-10-15)16-11-12-18-22(2,3)21(27)17(24-5)13-23(18,4)20(16)26-14;1-22(2)19-13-11-16-10-12-17(15-8-6-5-7-9-15)25-20(16)23(19,3)14-18(24-4)21(22)26;1-19(2,3)16-11-9-13-8-10-15-20(4,5)18(24)14(22-7)12-21(15,6)17(13)23-16;1-12(2)14-9-7-13-8-10-16-19(3,4)18(23)15(21-6)11-20(16,5)17(13)22-14;1-16(2)12-7-5-10-6-8-13(18(19,20)21)23-14(10)17(12,3)9-11(22-4)15(16)24;1-17(2)13-8-6-11-7-9-14(22-5)20-15(11)18(13,3)10-12(19-4)16(17)21;1-11-6-7-12-8-9-14-17(2,3)16(21)13(19-5)10-18(14,4)15(12)20-11;1-10-5-6-12-7-8-13-11(2)15(20)14(18-4)9-17(13,3)16(12)19-10;1-16(2)13-8-7-11-6-5-9-19-14(11)17(13,3)10-12(18-4)15(16)20/h6-10,13,18H,11-12H2,1-4H3;5-10,12,14,19H,11,13H2,1-3H3;9,11-12,15H,8,10H2,1-6H3;7,9,11-12,16H,8,10H2,1-5H3;6,8-9,12H,5,7H2,1-3H3;7,9-10,13H,6,8H2,1-3,5H3;6-7,10,14H,8-9H2,1-4H3;5-6,9,11,13H,7-8H2,1-3H3;5-6,9-10,13H,7-8H2,1-3H3/t18-,23-;19-,23-;15-,21-;16-,20-;12-,17-;13-,18-;14-,18-;11-,13-,17-;13-,17-/m000000000/s1.
What are the key properties of (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
(6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one has a molecular weight of 2774.55 g/mol, XLogP of 36.54, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2-tert-butyl-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(trifluoromethyl)-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one is sourced from PubChem (CID 161061809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).