(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

C27H25FN4O — CID 153485612

About (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

(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 (PubChem CID 153485612) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 153485612
• Molecular Formula: C27H25FN4O
• Molecular Weight: 440.52 g/mol
• Exact Mass: 440.20
• IUPAC Name: (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
• SMILES: [C-]#[N+]C1=C(O)[C@H](C)[C@H]2CCc3c(-c4ccccc4F)nc(-c4ccncc4C)nc3[C@]2(C)C1
• InChI: InChI=1S/C27H25FN4O/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/h5-8,11-12,14,16,20,33H,9-10,13H2,1-3H3/t16-,20-,27-/m1/s1
• InChIKey: KQFNMCOGVQPCQP-PJIRNLIGSA-N
• XLogP: 6.20
• TPSA: 63.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?

The IUPAC name of (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 (CID 153485612) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [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-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-methyl-4-pyridinyl)-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-ol?

The InChIKey is KQFNMCOGVQPCQP-PJIRNLIGSA-N. The full InChI is InChI=1S/C27H25FN4O/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/h5-8,11-12,14,16,20,33H,9-10,13H2,1-3H3/t16-,20-,27-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 440.52 g/mol, XLogP of 6.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 153485612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).