(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

C30H25FN4O — CID 153485662

About (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one

(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 153485662) has the molecular formula C30H25FN4O and a molecular weight of 476.56 g/mol. Its IUPAC name is (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153485662
• Molecular Formula: C30H25FN4O
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.20
• IUPAC Name: (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C30H25FN4O/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/h4-11,14-15,17,22,25H,12-13,16H2,1-2H3/t17-,22-,25?,30+/m0/s1
• InChIKey: VWZUKCNCCMIFEO-WBCJWJRVSA-N
• XLogP: 6.21
• TPSA: 60.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	6.21
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,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one (CID 153485662) is (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

The InChIKey is VWZUKCNCCMIFEO-WBCJWJRVSA-N. The full InChI is InChI=1S/C30H25FN4O/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/h4-11,14-15,17,22,25H,12-13,16H2,1-2H3/t17-,22-,25?,30+/m0/s1.

What are the key properties of (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one?

(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 476.56 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).