N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide

C27H31FN4O3 — CID 67846035

About N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide

N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide (PubChem CID 67846035) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide
• PubChem CID: 67846035
• Molecular Formula: C27H31FN4O3
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.24
• IUPAC Name: N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide
• SMILES: CC(C)=CCn1nc(C(=O)NC2C[C@H]3COC[C@@H](C2)N3Cc2ccc(F)cc2)c2cc(O)ccc21
• InChI: InChI=1S/C27H31FN4O3/c1-17(2)9-10-32-25-8-7-23(33)13-24(25)26(30-32)27(34)29-20-11-21-15-35-16-22(12-20)31(21)14-18-3-5-19(28)6-4-18/h3-9,13,20-22,33H,10-12,14-16H2,1-2H3,(H,29,34)/t20?,21-,22+
• InChIKey: FONSJRLCYBAGFT-FRIKZZABSA-N
• XLogP: 4.01
• TPSA: 79.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?

The IUPAC name of N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide (CID 67846035) is N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide.

What is the SMILES notation for N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?

The canonical SMILES for N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide is CC(C)=CCn1nc(C(=O)NC2C[C@H]3COC[C@@H](C2)N3Cc2ccc(F)cc2)c2cc(O)ccc21.

What is the InChIKey of N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?

The InChIKey is FONSJRLCYBAGFT-FRIKZZABSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17(2)9-10-32-25-8-7-23(33)13-24(25)26(30-32)27(34)29-20-11-21-15-35-16-22(12-20)31(21)14-18-3-5-19(28)6-4-18/h3-9,13,20-22,33H,10-12,14-16H2,1-2H3,(H,29,34)/t20?,21-,22+.

What are the key properties of N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide?

N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-5-hydroxy-1-(3-methylbut-2-enyl)indazole-3-carboxamide is sourced from PubChem (CID 67846035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).