8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

C31H39FN4O2 — CID 46235164

About 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235164) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 46235164
• Molecular Formula: C31H39FN4O2
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.31
• IUPAC Name: 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc(F)cc5)CC4)C3=O)cc2)CC1
• InChI: InChI=1S/C31H39FN4O2/c1-23-3-2-17-35(23)28-12-18-33(19-13-28)26-8-10-27(11-9-26)36-22-16-31(30(36)38)14-20-34(21-15-31)29(37)24-4-6-25(32)7-5-24/h4-11,23,28H,2-3,12-22H2,1H3/t23-/m0/s1
• InChIKey: ORMNFPDDUZBUJR-QHCPKHFHSA-N
• XLogP: 4.94
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46235164) is 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCN(C(=O)c5ccc(F)cc5)CC4)C3=O)cc2)CC1.

What is the InChIKey of 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is ORMNFPDDUZBUJR-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H39FN4O2/c1-23-3-2-17-35(23)28-12-18-33(19-13-28)26-8-10-27(11-9-26)36-22-16-31(30(36)38)14-20-34(21-15-31)29(37)24-4-6-25(32)7-5-24/h4-11,23,28H,2-3,12-22H2,1H3/t23-/m0/s1.

What are the key properties of 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 518.68 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-fluorobenzoyl)-2-[4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).