N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide

C40H53FN4O2 — CID 146488075

About N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide (PubChem CID 146488075) has the molecular formula C40H53FN4O2 and a molecular weight of 640.89 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide
• PubChem CID: 146488075
• Molecular Formula: C40H53FN4O2
• Molecular Weight: 640.89 g/mol
• Exact Mass: 640.42
• IUPAC Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide
• SMILES: [H]/N=c1\occn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(C2C3CCCC3NCC23CCCCCCCCCC3)c1
• InChI: InChI=1S/C40H53FN4O2/c1-27-21-30(15-16-34(27)41)37(29-13-14-29)44-38(46)32-23-28(25-45-19-20-47-39(45)42)22-31(24-32)36-33-11-10-12-35(33)43-26-40(36)17-8-6-4-2-3-5-7-9-18-40/h15-16,19-24,29,33,35-37,42-43H,2-14,17-18,25-26H2,1H3,(H,44,46)/b42-39-
• InChIKey: YCXSBXSBYTWUMZ-RUUVMHMZSA-N
• XLogP: 8.69
• TPSA: 83.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.89
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide?

The IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide (CID 146488075) is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide.

What is the SMILES notation for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide?

The canonical SMILES for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide is [H]/N=c1\occn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(C2C3CCCC3NCC23CCCCCCCCCC3)c1.

What is the InChIKey of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide?

The InChIKey is YCXSBXSBYTWUMZ-RUUVMHMZSA-N. The full InChI is InChI=1S/C40H53FN4O2/c1-27-21-30(15-16-34(27)41)37(29-13-14-29)44-38(46)32-23-28(25-45-19-20-47-39(45)42)22-31(24-32)36-33-11-10-12-35(33)43-26-40(36)17-8-6-4-2-3-5-7-9-18-40/h15-16,19-24,29,33,35-37,42-43H,2-14,17-18,25-26H2,1H3,(H,44,46)/b42-39-.

What are the key properties of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide?

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide has a molecular weight of 640.89 g/mol, XLogP of 8.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-1,3-oxazol-3-yl)methyl]-5-spiro[1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3,1'-cycloundecane]-4-ylbenzamide is sourced from PubChem (CID 146488075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).