(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

C31H31FN4O — CID 156685470

About (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685470) has the molecular formula C31H31FN4O and a molecular weight of 494.61 g/mol. Its IUPAC name is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

• Compound Name: (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• PubChem CID: 156685470
• Molecular Formula: C31H31FN4O
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.25
• IUPAC Name: (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
• SMILES: [C-]#[N+]C1=C[C@@]2(C)c3nn(C4CCN(c5ccccc5)CC4)c(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
• InChI: InChI=1S/C31H31FN4O/c1-20-25-14-13-24-28(23-11-7-8-12-26(23)32)36(34-30(24)31(25,2)19-27(33-3)29(20)37)22-15-17-35(18-16-22)21-9-5-4-6-10-21/h4-12,19-20,22,25H,13-18H2,1-2H3/t20-,25-,31-/m1/s1
• InChIKey: DCCMXBRWOLEHSM-BQBONNFNSA-N
• XLogP: 6.37
• TPSA: 42.49 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	6.37
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 (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The IUPAC name of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685470) is (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

What is the SMILES notation for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The canonical SMILES for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nn(C4CCN(c5ccccc5)CC4)c(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.

What is the InChIKey of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

The InChIKey is DCCMXBRWOLEHSM-BQBONNFNSA-N. The full InChI is InChI=1S/C31H31FN4O/c1-20-25-14-13-24-28(23-11-7-8-12-26(23)32)36(34-30(24)31(25,2)19-27(33-3)29(20)37)22-15-17-35(18-16-22)21-9-5-4-6-10-21/h4-12,19-20,22,25H,13-18H2,1-2H3/t20-,25-,31-/m1/s1.

What are the key properties of (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?

(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 494.61 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).