[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone

C33H25FN4O — CID 169012535

About [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone

[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone (PubChem CID 169012535) has the molecular formula C33H25FN4O and a molecular weight of 512.59 g/mol. Its IUPAC name is [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone.

Molecular Properties

• Compound Name: [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone
• PubChem CID: 169012535
• Molecular Formula: C33H25FN4O
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.20
• IUPAC Name: [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone
• SMILES: [C-]#[N+]c1ccc(C(=O)N2C[C@@H]3[C@@H](c4ccccc4)[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cc1
• InChI: InChI=1S/C33H25FN4O/c1-21-16-30-24(18-36-38(30)27-14-10-25(34)11-15-27)17-28(21)33-20-37(32(39)23-8-12-26(35-2)13-9-23)19-29(33)31(33)22-6-4-3-5-7-22/h3-18,29,31H,19-20H2,1H3/t29-,31-,33+/m1/s1
• InChIKey: LAJNFIGSNOUPDZ-MQCKJSQQSA-N
• XLogP: 6.83
• TPSA: 42.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone?

The IUPAC name of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone (CID 169012535) is [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone.

What is the SMILES notation for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone?

The canonical SMILES for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone is [C-]#[N+]c1ccc(C(=O)N2C[C@@H]3[C@@H](c4ccccc4)[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cc1.

What is the InChIKey of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone?

The InChIKey is LAJNFIGSNOUPDZ-MQCKJSQQSA-N. The full InChI is InChI=1S/C33H25FN4O/c1-21-16-30-24(18-36-38(30)27-14-10-25(34)11-15-27)17-28(21)33-20-37(32(39)23-8-12-26(35-2)13-9-23)19-29(33)31(33)22-6-4-3-5-7-22/h3-18,29,31H,19-20H2,1H3/t29-,31-,33+/m1/s1.

What are the key properties of [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone?

[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone has a molecular weight of 512.59 g/mol, XLogP of 6.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone is sourced from PubChem (CID 169012535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).