9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

C31H39FN4O2 — CID 46234852

About 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one

9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46234852) has the molecular formula C31H39FN4O2 and a molecular weight of 518.68 g/mol. Its IUPAC name is 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

• Compound Name: 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
• PubChem CID: 46234852
• Molecular Formula: C31H39FN4O2
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.31
• IUPAC Name: 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
• SMILES: C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)c5ccc(F)cc5)CC4)C3=O)cc2)C1
• InChI: InChI=1S/C31H39FN4O2/c1-23-4-2-17-35(23)28-13-19-34(22-28)26-9-11-27(12-10-26)36-18-3-14-31(30(36)38)15-20-33(21-16-31)29(37)24-5-7-25(32)8-6-24/h5-12,23,28H,2-4,13-22H2,1H3/t23-,28-/m0/s1
• InChIKey: BBRBEHRHMJYOKN-FIPFOOKPSA-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 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The IUPAC name of 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 46234852) is 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

What is the SMILES notation for 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The canonical SMILES for 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is C[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(C(=O)c5ccc(F)cc5)CC4)C3=O)cc2)C1.

What is the InChIKey of 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

The InChIKey is BBRBEHRHMJYOKN-FIPFOOKPSA-N. The full InChI is InChI=1S/C31H39FN4O2/c1-23-4-2-17-35(23)28-13-19-34(22-28)26-9-11-27(12-10-26)36-18-3-14-31(30(36)38)15-20-33(21-16-31)29(37)24-5-7-25(32)8-6-24/h5-12,23,28H,2-4,13-22H2,1H3/t23-,28-/m0/s1.

What are the key properties of 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?

9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-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 9-(4-fluorobenzoyl)-2-[4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 46234852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).