(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C29H24FN5O — CID 153485529

About (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485529) has the molecular formula C29H24FN5O and a molecular weight of 477.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

• Compound Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• PubChem CID: 153485529
• Molecular Formula: C29H24FN5O
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.20
• IUPAC Name: (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cn(C)c5ncccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C29H24FN5O/c1-16-21-12-11-19-24(18-8-5-6-10-22(18)30)33-27(20-15-35(4)28-17(20)9-7-13-32-28)34-26(19)29(21,2)14-23(31-3)25(16)36/h5-10,13-16,21H,11-12H2,1-2,4H3/t16-,21-,29-/m1/s1
• InChIKey: IDDFVBMYZAXRLJ-IZVNATSUSA-N
• XLogP: 5.68
• TPSA: 65.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The IUPAC name of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485529) is (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

What is the SMILES notation for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The canonical SMILES for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4cn(C)c5ncccc45)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

The InChIKey is IDDFVBMYZAXRLJ-IZVNATSUSA-N. The full InChI is InChI=1S/C29H24FN5O/c1-16-21-12-11-19-24(18-8-5-6-10-22(18)30)33-27(20-15-35(4)28-17(20)9-7-13-32-28)34-26(19)29(21,2)14-23(31-3)25(16)36/h5-10,13-16,21H,11-12H2,1-2,4H3/t16-,21-,29-/m1/s1.

What are the key properties of (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?

(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 477.54 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).