(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one

C31H31FN4O — CID 153485567

About (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one

(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one (PubChem CID 153485567) has the molecular formula C31H31FN4O and a molecular weight of 494.61 g/mol. Its IUPAC name is (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one
• PubChem CID: 153485567
• Molecular Formula: C31H31FN4O
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.25
• IUPAC Name: (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O
• InChI: InChI=1S/C31H31FN4O/c1-5-30(2)25-13-12-21-26(20-8-6-7-9-22(20)32)35-29(19-14-15-34-23(16-19)18-10-11-18)36-27(21)31(25,3)17-24(33-4)28(30)37/h6-9,14-16,18,24-25H,5,10-13,17H2,1-3H3/t24?,25-,30-,31-/m1/s1
• InChIKey: LOUGYDWVUKMTKQ-UHEDVBMGSA-N
• XLogP: 6.72
• TPSA: 60.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
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 (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The IUPAC name of (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one (CID 153485567) is (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

What is the SMILES notation for (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The canonical SMILES for (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one is [C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc(C5CC5)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@](C)(CC)C1=O.

What is the InChIKey of (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

The InChIKey is LOUGYDWVUKMTKQ-UHEDVBMGSA-N. The full InChI is InChI=1S/C31H31FN4O/c1-5-30(2)25-13-12-21-26(20-8-6-7-9-22(20)32)35-29(19-14-15-34-23(16-19)18-10-11-18)36-27(21)31(25,3)17-24(33-4)28(30)37/h6-9,14-16,18,24-25H,5,10-13,17H2,1-3H3/t24?,25-,30-,31-/m1/s1.

What are the key properties of (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one?

(6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 494.61 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7R,10aR)-2-(2-cyclopropyl-4-pyridinyl)-7-ethyl-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-6,6a,9,10-tetrahydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 153485567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).