(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

C118H126Br2N20O9 — CID 158936277

About (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one

(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (PubChem CID 158936277) has the molecular formula C118H126Br2N20O9 and a molecular weight of 2128.24 g/mol. Its IUPAC name is (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.

Molecular Properties

• Compound Name: (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
• PubChem CID: 158936277
• Molecular Formula: C118H126Br2N20O9
• Molecular Weight: 2128.24 g/mol
• Exact Mass: 2124.84
• IUPAC Name: (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one
• SMILES: [C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc4c(Br)ccn4cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3ncnc(OC)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C24H22N4O.C21H27N3O2.C20H25N3O2.C19H18BrN3O.C18H17BrN4O.C16H17N3O2/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;1-8-26-18-13-9-10-14-12(2)16(25)15(22-7)11-21(14,6)17(13)23-19(24-18)20(3,4)5;1-11-13-9-8-12-16(20(13,5)10-14(21-6)15(11)24)22-18(19(2,3)4)23-17(12)25-7;1-18(2)14-6-5-11-10-23-8-7-12(20)17(23)22-15(11)19(14,3)9-13(21-4)16(18)24;1-17(2)13-6-5-10-8-21-16-11(19)9-22-23(16)14(10)18(13,3)7-12(20-4)15(17)24;1-9-11-6-5-10-14(18-8-19-15(10)21-4)16(11,2)7-12(17-3)13(9)20/h5-9,12-14,19H,10-11H2,1-3H3;11-12,14H,8-10H2,1-6H3;10-11,13H,8-9H2,1-5,7H3;7-10,14H,5-6H2,1-3H3;7-9,13H,5-6H2,1-3H3;7-9,11H,5-6H2,1-2,4H3/t19-,24-;12-,14-,21-;11-,13-,20-;14-,19-;13-,18-;9-,11-,16-/m000000/s1
• InChIKey: JJRMXRVVNBIQRG-GPFBZDEBSA-N
• XLogP: 22.65
• TPSA: 311.29 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 5
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.24
LogP ≤ 5	22.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The IUPAC name of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one (CID 158936277) is (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one.

What is the SMILES notation for (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The canonical SMILES for (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one is [C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(-c5ccccc5)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3c(cnc4c(Br)cnn34)CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc4c(Br)ccn4cc3CC[C@H]2C(C)(C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3ncnc(OC)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

The InChIKey is JJRMXRVVNBIQRG-GPFBZDEBSA-N. The full InChI is InChI=1S/C24H22N4O.C21H27N3O2.C20H25N3O2.C19H18BrN3O.C18H17BrN4O.C16H17N3O2/c1-23(2)19-11-10-16-13-26-22-17(15-8-6-5-7-9-15)14-27-28(22)20(16)24(19,3)12-18(25-4)21(23)29;1-8-26-18-13-9-10-14-12(2)16(25)15(22-7)11-21(14,6)17(13)23-19(24-18)20(3,4)5;1-11-13-9-8-12-16(20(13,5)10-14(21-6)15(11)24)22-18(19(2,3)4)23-17(12)25-7;1-18(2)14-6-5-11-10-23-8-7-12(20)17(23)22-15(11)19(14,3)9-13(21-4)16(18)24;1-17(2)13-6-5-10-8-21-16-11(19)9-22-23(16)14(10)18(13,3)7-12(20-4)15(17)24;1-9-11-6-5-10-14(18-8-19-15(10)21-4)16(11,2)7-12(17-3)13(9)20/h5-9,12-14,19H,10-11H2,1-3H3;11-12,14H,8-10H2,1-6H3;10-11,13H,8-9H2,1-5,7H3;7-10,14H,5-6H2,1-3H3;7-9,13H,5-6H2,1-3H3;7-9,11H,5-6H2,1-2,4H3/t19-,24-;12-,14-,21-;11-,13-,20-;14-,19-;13-,18-;9-,11-,16-/m000000/s1.

What are the key properties of (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one?

(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one has a molecular weight of 2128.24 g/mol, XLogP of 22.65, 5 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-4-methoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(2R,7R)-15-bromo-4-isocyano-2,6,6-trimethyl-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),3,10,13,15-pentaen-5-one;(2R,7R)-14-bromo-4-isocyano-2,6,6-trimethyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one;(2R,7R)-4-isocyano-2,6,6-trimethyl-14-phenyl-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),3,11,13,15-pentaen-5-one is sourced from PubChem (CID 158936277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).