N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide

C31H35FN4O4 — CID 157093239

About N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide

N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide (PubChem CID 157093239) has the molecular formula C31H35FN4O4 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 157093239
• Molecular Formula: C31H35FN4O4
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
• SMILES: C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1
• InChI: InChI=1S/C31H35FN4O4/c1-19(29-33-23-10-5-9-22(32)28(23)35-29)13-26(37)24(34-30(39)21-15-31(16-21)17-40-18-31)14-27(38)36-12-6-11-25(36)20-7-3-2-4-8-20/h2-5,7-10,19,21,24-25H,6,11-18H2,1H3,(H,33,35)(H,34,39)/t19-,24+,25+/m1/s1
• InChIKey: AEXHWVTWABJDIU-NGXZDTIWSA-N
• XLogP: 4.43
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The IUPAC name of N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide (CID 157093239) is N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The canonical SMILES for N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide is C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1.

What is the InChIKey of N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The InChIKey is AEXHWVTWABJDIU-NGXZDTIWSA-N. The full InChI is InChI=1S/C31H35FN4O4/c1-19(29-33-23-10-5-9-22(32)28(23)35-29)13-26(37)24(34-30(39)21-15-31(16-21)17-40-18-31)14-27(38)36-12-6-11-25(36)20-7-3-2-4-8-20/h2-5,7-10,19,21,24-25H,6,11-18H2,1H3,(H,33,35)(H,34,39)/t19-,24+,25+/m1/s1.

What are the key properties of N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 157093239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).