(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one

C178H173Cl2N19O10 — CID 159553715

IUPAC(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(Cl)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccc(C)c4)ncc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H24N2O2.2C23H21ClN2O.C23H23N3O.C23H22N2O.C22H21N3O.C22H20N2O.C18H21N3O2/c1-23(2)20-13-9-16-8-12-18(15-6-10-17(28-5)11-7-15)26-21(16)24(20,3)14-19(25-4)22(23)27;1-22(2)19-12-8-15-7-11-17(14-5-9-16(24)10-6-14)26-20(15)23(19,3)13-18(25-4)21(22)27;1-22(2)19-12-10-14-9-11-17(15-7-5-6-8-16(15)24)26-20(14)23(19,3)13-18(25-4)21(22)27;1-14-7-6-8-15(11-14)21-25-13-16-9-10-18-22(2,3)20(27)17(24-5)12-23(18,4)19(16)26-21;1-4-17-18-12-10-16-11-13-19(15-8-6-5-7-9-15)25-22(16)23(18,2)14-20(24-3)21(17)26;1-21(2)18-10-8-14-7-9-16(15-6-5-11-24-13-15)25-19(14)22(18,3)12-17(23-4)20(21)26;1-14-17-11-9-16-10-12-18(15-7-5-4-6-8-15)24-21(16)22(17,2)13-19(23-3)20(14)25;1-10-20-14-11(16(21-10)23-6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h6-8,10-12,14,20H,9,13H2,1-3,5H3;5-7,9-11,13,19H,8,12H2,1-3H3;5-9,11,13,19H,10,12H2,1-3H3;6-8,11-13,18H,9-10H2,1-4H3;5-9,11,13-14,17-18H,4,10,12H2,1-2H3;5-7,9,11-13,18H,8,10H2,1-3H3;4-8,10,12-14,17H,9,11H2,1-2H3;9,13H,7-8H2,1-4,6H3/t20-,24-;2*19-,23-;18-,23-;17-,18-,23-;18-,22-;14-,17-,22-;13-,18-/m00000000/s1
InChIKeyMFSJYFCTUUOXRL-RBXPFVKASA-N
MW2809.37 g/mol
LogP37.92
Rot. Bonds10

About (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one

(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one (PubChem CID 159553715) has the molecular formula C178H173Cl2N19O10 and a molecular weight of 2809.37 g/mol. Its IUPAC name is (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one.

Molecular Properties

Compound Name(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
PubChem CID159553715
Molecular FormulaC178H173Cl2N19O10
Molecular Weight2809.37 g/mol
Exact Mass2806.30
IUPAC Name(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(Cl)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccc(C)c4)ncc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C24H24N2O2.2C23H21ClN2O.C23H23N3O.C23H22N2O.C22H21N3O.C22H20N2O.C18H21N3O2/c1-23(2)20-13-9-16-8-12-18(15-6-10-17(28-5)11-7-15)26-21(16)24(20,3)14-19(25-4)22(23)27;1-22(2)19-12-8-15-7-11-17(14-5-9-16(24)10-6-14)26-20(15)23(19,3)13-18(25-4)21(22)27;1-22(2)19-12-10-14-9-11-17(15-7-5-6-8-16(15)24)26-20(14)23(19,3)13-18(25-4)21(22)27;1-14-7-6-8-15(11-14)21-25-13-16-9-10-18-22(2,3)20(27)17(24-5)12-23(18,4)19(16)26-21;1-4-17-18-12-10-16-11-13-19(15-8-6-5-7-9-15)25-22(16)23(18,2)14-20(24-3)21(17)26;1-21(2)18-10-8-14-7-9-16(15-6-5-11-24-13-15)25-19(14)22(18,3)12-17(23-4)20(21)26;1-14-17-11-9-16-10-12-18(15-7-5-4-6-8-15)24-21(16)22(17,2)13-19(23-3)20(14)25;1-10-20-14-11(16(21-10)23-6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h6-8,10-12,14,20H,9,13H2,1-3,5H3;5-7,9-11,13,19H,8,12H2,1-3H3;5-9,11,13,19H,10,12H2,1-3H3;6-8,11-13,18H,9-10H2,1-4H3;5-9,11,13-14,17-18H,4,10,12H2,1-2H3;5-7,9,11-13,18H,8,10H2,1-3H3;4-8,10,12-14,17H,9,11H2,1-2H3;9,13H,7-8H2,1-4,6H3/t20-,24-;2*19-,23-;18-,23-;17-,18-,23-;18-,22-;14-,17-,22-;13-,18-/m00000000/s1
InChIKeyMFSJYFCTUUOXRL-RBXPFVKASA-N
XLogP37.92
TPSA331.69 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002809.37
LogP ≤ 537.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The IUPAC name of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one (CID 159553715) is (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one.
What is the SMILES notation for (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The canonical SMILES for (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(Cl)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccc(C)c4)ncc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4)ccc3CC[C@H]2[C@H](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ccc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
The InChIKey is MFSJYFCTUUOXRL-RBXPFVKASA-N. The full InChI is InChI=1S/C24H24N2O2.2C23H21ClN2O.C23H23N3O.C23H22N2O.C22H21N3O.C22H20N2O.C18H21N3O2/c1-23(2)20-13-9-16-8-12-18(15-6-10-17(28-5)11-7-15)26-21(16)24(20,3)14-19(25-4)22(23)27;1-22(2)19-12-8-15-7-11-17(14-5-9-16(24)10-6-14)26-20(15)23(19,3)13-18(25-4)21(22)27;1-22(2)19-12-10-14-9-11-17(15-7-5-6-8-16(15)24)26-20(14)23(19,3)13-18(25-4)21(22)27;1-14-7-6-8-15(11-14)21-25-13-16-9-10-18-22(2,3)20(27)17(24-5)12-23(18,4)19(16)26-21;1-4-17-18-12-10-16-11-13-19(15-8-6-5-7-9-15)25-22(16)23(18,2)14-20(24-3)21(17)26;1-21(2)18-10-8-14-7-9-16(15-6-5-11-24-13-15)25-19(14)22(18,3)12-17(23-4)20(21)26;1-14-17-11-9-16-10-12-18(15-7-5-4-6-8-15)24-21(16)22(17,2)13-19(23-3)20(14)25;1-10-20-14-11(16(21-10)23-6)7-8-13-17(2,3)15(22)12(19-5)9-18(13,14)4/h6-8,10-12,14,20H,9,13H2,1-3,5H3;5-7,9-11,13,19H,8,12H2,1-3H3;5-9,11,13,19H,10,12H2,1-3H3;6-8,11-13,18H,9-10H2,1-4H3;5-9,11,13-14,17-18H,4,10,12H2,1-2H3;5-7,9,11-13,18H,8,10H2,1-3H3;4-8,10,12-14,17H,9,11H2,1-2H3;9,13H,7-8H2,1-4,6H3/t20-,24-;2*19-,23-;18-,23-;17-,18-,23-;18-,22-;14-,17-,22-;13-,18-/m00000000/s1.
What are the key properties of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one?
(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one has a molecular weight of 2809.37 g/mol, XLogP of 37.92, 10 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-(3-methylphenyl)-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-pyridin-3-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-4-methoxy-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-2-(4-methoxyphenyl)-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one is sourced from PubChem (CID 159553715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).