(1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

C32H40FN3O4 — CID 162294867

About (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide

(1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (PubChem CID 162294867) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

• Compound Name: (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
• PubChem CID: 162294867
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide
• SMILES: COC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(=O)c2ccccc2)[C@H]1CO
• InChI: InChI=1S/C32H40FN3O4/c1-40-23-11-12-24-22(17-23)18-25-28(19-37)36(30(38)21-7-3-2-4-8-21)20-32(29(24)25)13-15-35(16-14-32)31(39)34-27-10-6-5-9-26(27)33/h2-10,22-25,28-29,37H,11-20H2,1H3,(H,34,39)/t22?,23?,24?,25?,28-,29?/m0/s1
• InChIKey: AAQHIGWFNVHDPY-QQORLLPDSA-N
• XLogP: 5.02
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?

The IUPAC name of (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide (CID 162294867) is (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide.

What is the SMILES notation for (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?

The canonical SMILES for (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is COC1CCC2C(C1)CC1C2C2(CCN(C(=O)Nc3ccccc3F)CC2)CN(C(=O)c2ccccc2)[C@H]1CO.

What is the InChIKey of (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?

The InChIKey is AAQHIGWFNVHDPY-QQORLLPDSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-40-23-11-12-24-22(17-23)18-25-28(19-37)36(30(38)21-7-3-2-4-8-21)20-32(29(24)25)13-15-35(16-14-32)31(39)34-27-10-6-5-9-26(27)33/h2-10,22-25,28-29,37H,11-20H2,1H3,(H,34,39)/t22?,23?,24?,25?,28-,29?/m0/s1.

What are the key properties of (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide?

(1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide has a molecular weight of 549.69 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-benzoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-indeno[2,1-c]pyridine-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 162294867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).