(6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate

C70H73FN10O5 — CID 164969159

About (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate

(6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate (PubChem CID 164969159) has the molecular formula C70H73FN10O5 and a molecular weight of 1153.42 g/mol. Its IUPAC name is (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate
• PubChem CID: 164969159
• Molecular Formula: C70H73FN10O5
• Molecular Weight: 1153.42 g/mol
• Exact Mass: 1152.57
• IUPAC Name: (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate
• SMILES: C.COC(=O)[C@@]1(C)C(=O)C=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@H]12.Cc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccncc4C)nc3[C@]2(C)C1
• InChI: InChI=1S/C27H25FN4O.C22H23N3O3.C20H21N3O.CH4/c1-15-14-30-12-11-17(15)26-31-23(18-7-5-6-8-21(18)28)19-9-10-20-16(2)24(33)22(29-4)13-27(20,3)25(19)32-26;1-13-15-5-6-16-21(2,10-7-17(26)22(16,3)20(27)28-4)18(15)25-19(24-13)14-8-11-23-12-9-14;1-12-16-5-4-15-13(2)22-19(14-7-10-21-11-8-14)23-18(15)20(16,3)9-6-17(12)24;/h5-8,11-12,14,16,20,33H,9-10,13H2,1-3H3;7-12,16H,5-6H2,1-4H3;6-12,16H,4-5H2,1-3H3;1H4/t16-,20-,27-;16-,21+,22+;12-,16-,20-;/m101./s1
• InChIKey: CWRCPBMQJQBVOZ-IZCPPWTQSA-N
• XLogP: 13.27
• TPSA: 201.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.42
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate?

The IUPAC name of (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate (CID 164969159) is (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate.

What is the SMILES notation for (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate?

The canonical SMILES for (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate is C.COC(=O)[C@@]1(C)C(=O)C=C[C@@]2(C)c3nc(-c4ccncc4)nc(C)c3CC[C@H]12.Cc1nc(-c2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C=C[C@@]21C.[C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccncc4C)nc3[C@]2(C)C1.

What is the InChIKey of (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate?

The InChIKey is CWRCPBMQJQBVOZ-IZCPPWTQSA-N. The full InChI is InChI=1S/C27H25FN4O.C22H23N3O3.C20H21N3O.CH4/c1-15-14-30-12-11-17(15)26-31-23(18-7-5-6-8-21(18)28)19-9-10-20-16(2)24(33)22(29-4)13-27(20,3)25(19)32-26;1-13-15-5-6-16-21(2,10-7-17(26)22(16,3)20(27)28-4)18(15)25-19(24-13)14-8-11-23-12-9-14;1-12-16-5-4-15-13(2)22-19(14-7-10-21-11-8-14)23-18(15)20(16,3)9-6-17(12)24;/h5-8,11-12,14,16,20,33H,9-10,13H2,1-3H3;7-12,16H,5-6H2,1-4H3;6-12,16H,4-5H2,1-3H3;1H4/t16-,20-,27-;16-,21+,22+;12-,16-,20-;/m101./s1.

What are the key properties of (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate?

(6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate has a molecular weight of 1153.42 g/mol, XLogP of 13.27, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aR)-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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol;methane;methyl (6aS,7R,10aR)-4,7,10a-trimethyl-8-oxo-2-pyridin-4-yl-6,6a-dihydro-5H-benzo[h]quinazoline-7-carboxylate is sourced from PubChem (CID 164969159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).