(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one

C170H168ClN27O10S — CID 167626176

IUPAC(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ncc3CC[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](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ncc3CC[C@H]2C(C)(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(-c4ccncc4)ncc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)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
InChIInChI=1S/C23H23N3O2.C23H23N3O.C22H20ClN3O.C22H21N3O.2C21H20N4O.C20H20N4OS.C18H21N3O2/c1-22(2)18-11-8-15-13-25-21(14-6-9-16(28-5)10-7-14)26-19(15)23(18,3)12-17(24-4)20(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;1-21(2)17-10-9-13-12-25-20(14-7-5-6-8-15(14)23)26-18(13)22(17,3)11-16(24-4)19(21)27;1-4-16-17-11-10-15-13-24-21(14-8-6-5-7-9-14)25-20(15)22(17,2)12-18(23-3)19(16)26;1-20(2)16-6-5-14-12-24-19(13-7-9-23-10-8-13)25-17(14)21(16,3)11-15(22-4)18(20)26;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;1-11-23-14(10-26-11)18-22-9-12-6-7-15-19(2,3)17(25)13(21-5)8-20(15,4)16(12)24-18;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/h6-7,9-10,12-13,18H,8,11H2,1-3,5H3;6-8,11-13,18H,9-10H2,1-4H3;5-8,11-12,17H,9-10H2,1-3H3;5-9,12-13,16-17H,4,10-11H2,1-2H3;7-12,16H,5-6H2,1-3H3;5-6,9-12,16H,7-8H2,1-3H3;8-10,15H,6-7H2,1-4H3;9,13H,7-8H2,1-4,6H3/t2*18-,23-;17-,22-;16-,17-,22-;2*16-,21-;15-,20-;13-,18-/m00000000/s1
InChIKeyNDEKTYYAEHOSOG-UEKTZGRSSA-N
MW2816.91 g/mol
LogP33.18
Rot. Bonds10

About (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one

(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one (PubChem CID 167626176) has the molecular formula C170H168ClN27O10S and a molecular weight of 2816.91 g/mol. Its IUPAC name is (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one
PubChem CID167626176
Molecular FormulaC170H168ClN27O10S
Molecular Weight2816.91 g/mol
Exact Mass2814.29
IUPAC Name(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ncc3CC[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](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ncc3CC[C@H]2C(C)(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(-c4ccncc4)ncc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)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
InChIInChI=1S/C23H23N3O2.C23H23N3O.C22H20ClN3O.C22H21N3O.2C21H20N4O.C20H20N4OS.C18H21N3O2/c1-22(2)18-11-8-15-13-25-21(14-6-9-16(28-5)10-7-14)26-19(15)23(18,3)12-17(24-4)20(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;1-21(2)17-10-9-13-12-25-20(14-7-5-6-8-15(14)23)26-18(13)22(17,3)11-16(24-4)19(21)27;1-4-16-17-11-10-15-13-24-21(14-8-6-5-7-9-14)25-20(15)22(17,2)12-18(23-3)19(16)26;1-20(2)16-6-5-14-12-24-19(13-7-9-23-10-8-13)25-17(14)21(16,3)11-15(22-4)18(20)26;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;1-11-23-14(10-26-11)18-22-9-12-6-7-15-19(2,3)17(25)13(21-5)8-20(15,4)16(12)24-18;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/h6-7,9-10,12-13,18H,8,11H2,1-3,5H3;6-8,11-13,18H,9-10H2,1-4H3;5-8,11-12,17H,9-10H2,1-3H3;5-9,12-13,16-17H,4,10-11H2,1-2H3;7-12,16H,5-6H2,1-3H3;5-6,9-12,16H,7-8H2,1-3H3;8-10,15H,6-7H2,1-4H3;9,13H,7-8H2,1-4,6H3/t2*18-,23-;17-,22-;16-,17-,22-;2*16-,21-;15-,20-;13-,18-/m00000000/s1
InChIKeyNDEKTYYAEHOSOG-UEKTZGRSSA-N
XLogP33.18
TPSA434.81 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms209
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002816.91
LogP ≤ 533.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-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]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one?
The IUPAC name of (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one (CID 167626176) is (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-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]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one?
The canonical SMILES for (6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one is [C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccc(OC)cc4)ncc3CC[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](CC)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4ccccc4Cl)ncc3CC[C@H]2C(C)(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(-c4ccncc4)ncc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(-c4csc(C)n4)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-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one?
The InChIKey is NDEKTYYAEHOSOG-UEKTZGRSSA-N. The full InChI is InChI=1S/C23H23N3O2.C23H23N3O.C22H20ClN3O.C22H21N3O.2C21H20N4O.C20H20N4OS.C18H21N3O2/c1-22(2)18-11-8-15-13-25-21(14-6-9-16(28-5)10-7-14)26-19(15)23(18,3)12-17(24-4)20(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;1-21(2)17-10-9-13-12-25-20(14-7-5-6-8-15(14)23)26-18(13)22(17,3)11-16(24-4)19(21)27;1-4-16-17-11-10-15-13-24-21(14-8-6-5-7-9-14)25-20(15)22(17,2)12-18(23-3)19(16)26;1-20(2)16-6-5-14-12-24-19(13-7-9-23-10-8-13)25-17(14)21(16,3)11-15(22-4)18(20)26;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;1-11-23-14(10-26-11)18-22-9-12-6-7-15-19(2,3)17(25)13(21-5)8-20(15,4)16(12)24-18;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/h6-7,9-10,12-13,18H,8,11H2,1-3,5H3;6-8,11-13,18H,9-10H2,1-4H3;5-8,11-12,17H,9-10H2,1-3H3;5-9,12-13,16-17H,4,10-11H2,1-2H3;7-12,16H,5-6H2,1-3H3;5-6,9-12,16H,7-8H2,1-3H3;8-10,15H,6-7H2,1-4H3;9,13H,7-8H2,1-4,6H3/t2*18-,23-;17-,22-;16-,17-,22-;2*16-,21-;15-,20-;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]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one?
(6aR,10aR)-2-(2-chlorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one has a molecular weight of 2816.91 g/mol, XLogP of 33.18, 10 rotatable bonds, 0 hydrogen bond donors, and 30 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]quinazolin-8-one;(6aS,7S,10aR)-7-ethyl-9-isocyano-10a-methyl-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-(2-methyl-1,3-thiazol-4-yl)-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-7,7,10a-trimethyl-2-pyridin-4-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]quinazolin-8-one is sourced from PubChem (CID 167626176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).