(6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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

C129H127ClN18O8 — CID 162118530

About (6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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 162118530) has the molecular formula C129H127ClN18O8 and a molecular weight of 2093.01 g/mol. Its IUPAC name is (6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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: 162118530
• Molecular Formula: C129H127ClN18O8
• Molecular Weight: 2093.01 g/mol
• Exact Mass: 2090.98
• IUPAC Name: (6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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)ncc3CC[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)ncc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ncc3CC[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
• InChI: InChI=1S/C24H24N2O2.C23H23N3O.C22H20ClN3O.C21H20N4O.C21H19N3O.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;1-14-7-6-8-15(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;1-21(2)17-10-7-14-12-25-20(13-5-8-15(23)9-6-13)26-18(14)22(17,3)11-16(24-4)19(21)27;1-20(2)16-8-7-13-12-24-19(14-6-5-9-23-11-14)25-17(13)21(16,3)10-15(22-4)18(20)26;1-13-16-10-9-15-12-23-20(14-7-5-4-6-8-14)24-19(15)21(16,2)11-17(22-3)18(13)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;6-8,11-13,18H,9-10H2,1-4H3;5-6,8-9,11-12,17H,7,10H2,1-3H3;5-6,9-12,16H,7-8H2,1-3H3;4-8,11-13,16H,9-10H2,1-2H3;9,13H,7-8H2,1-4,6H3/t20-,24-;18-,23-;17-,22-;16-,21-;13-,16-,21-;13-,18-/m000000/s1
• InChIKey: ZHCCGBHYWPIHJU-ZKVNUDRTSA-N
• XLogP: 25.49
• TPSA: 301.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.01
LogP ≤ 5	25.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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 162118530) is (6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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)ncc3CC[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)ncc3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4cccnc4)ncc3CC[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-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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 ZHCCGBHYWPIHJU-ZKVNUDRTSA-N. The full InChI is InChI=1S/C24H24N2O2.C23H23N3O.C22H20ClN3O.C21H20N4O.C21H19N3O.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;1-14-7-6-8-15(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;1-21(2)17-10-7-14-12-25-20(13-5-8-15(23)9-6-13)26-18(14)22(17,3)11-16(24-4)19(21)27;1-20(2)16-8-7-13-12-24-19(14-6-5-9-23-11-14)25-17(13)21(16,3)10-15(22-4)18(20)26;1-13-16-10-9-15-12-23-20(14-7-5-4-6-8-14)24-19(15)21(16,2)11-17(22-3)18(13)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;6-8,11-13,18H,9-10H2,1-4H3;5-6,8-9,11-12,17H,7,10H2,1-3H3;5-6,9-12,16H,7-8H2,1-3H3;4-8,11-13,16H,9-10H2,1-2H3;9,13H,7-8H2,1-4,6H3/t20-,24-;18-,23-;17-,22-;16-,21-;13-,16-,21-;13-,18-/m000000/s1.

What are the key properties of (6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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 2093.01 g/mol, XLogP of 25.49, 7 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,10aR)-2-(4-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-7,10a-dimethyl-2-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-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]quinazolin-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 162118530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).