(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)

C128H115F4N19O5 — CID 158688399

About (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)

(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) (PubChem CID 158688399) has the molecular formula C128H115F4N19O5 and a molecular weight of 2075.45 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one).

Molecular Properties

• Compound Name: (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)
• PubChem CID: 158688399
• Molecular Formula: C128H115F4N19O5
• Molecular Weight: 2075.45 g/mol
• Exact Mass: 2073.93
• IUPAC Name: (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc(C)c4)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C30H25FN4O.C28H22F3N3O.C28H28N4O.2C21H20N4O/c1-17-22-13-12-21-26(20-9-4-6-10-23(20)31)34-29(19-14-15-33-24-11-7-5-8-18(19)24)35-28(21)30(22,2)16-25(32-3)27(17)36;1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35;1-16-6-8-19(9-7-16)24-21-10-11-22-18(3)25(33)23(29-5)15-28(22,4)26(21)32-27(31-24)20-12-13-30-17(2)14-20;2*1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h4-11,14-15,17,22,25H,12-13,16H2,1-2H3;4-12,15-16,21H,13-14H2,1-2H3;6-9,12-14,18,22-23H,10-11,15H2,1-4H3;2*7-12,16H,5-6H2,1-3H3/t17-,22-,25?,30-;16-,21-,27-;18-,22-,23?,28-;2*12-,16-,21-/m11111/s1
• InChIKey: IGAMVAJLFKQRFP-VWMUTQJASA-N
• XLogP: 25.80
• TPSA: 287.61 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2075.45
LogP ≤ 5	25.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

The IUPAC name of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) (CID 158688399) is (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one).

What is the SMILES notation for (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

The canonical SMILES for (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccc(C(F)(F)F)cc4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc(C)c4)nc(-c4ccc(C)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

The InChIKey is IGAMVAJLFKQRFP-VWMUTQJASA-N. The full InChI is InChI=1S/C30H25FN4O.C28H22F3N3O.C28H28N4O.2C21H20N4O/c1-17-22-13-12-21-26(20-9-4-6-10-23(20)31)34-29(19-14-15-33-24-11-7-5-8-18(19)24)35-28(21)30(22,2)16-25(32-3)27(17)36;1-16-21-14-13-20-23(17-7-5-4-6-8-17)33-26(18-9-11-19(12-10-18)28(29,30)31)34-25(20)27(21,2)15-22(32-3)24(16)35;1-16-6-8-19(9-7-16)24-21-10-11-22-18(3)25(33)23(29-5)15-28(22,4)26(21)32-27(31-24)20-12-13-30-17(2)14-20;2*1-12-16-6-5-15-13(2)24-20(14-7-9-23-10-8-14)25-19(15)21(16,3)11-17(22-4)18(12)26/h4-11,14-15,17,22,25H,12-13,16H2,1-2H3;4-12,15-16,21H,13-14H2,1-2H3;6-9,12-14,18,22-23H,10-11,15H2,1-4H3;2*7-12,16H,5-6H2,1-3H3/t17-,22-,25?,30-;16-,21-,27-;18-,22-,23?,28-;2*12-,16-,21-/m11111/s1.

What are the key properties of (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one)?

(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) has a molecular weight of 2075.45 g/mol, XLogP of 25.80, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-(2-methyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;bis((6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one) is sourced from PubChem (CID 158688399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).