2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

C24H35FN4O — CID 46235163

About 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one

2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235163) has the molecular formula C24H35FN4O and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 46235163
• Molecular Formula: C24H35FN4O
• Molecular Weight: 414.57 g/mol
• Exact Mass: 414.28
• IUPAC Name: 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(F)c2)C1
• InChI: InChI=1S/C24H35FN4O/c1-18-4-2-3-13-28(18)20-7-14-27(17-20)19-5-6-22(21(25)16-19)29-15-10-24(23(29)30)8-11-26-12-9-24/h5-6,16,18,20,26H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1
• InChIKey: RPKFQOHFLHMANE-ICSRJNTNSA-N
• XLogP: 3.39
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46235163) is 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is C[C@H]1CCCCN1[C@H]1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(F)c2)C1.

What is the InChIKey of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is RPKFQOHFLHMANE-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H35FN4O/c1-18-4-2-3-13-28(18)20-7-14-27(17-20)19-5-6-22(21(25)16-19)29-15-10-24(23(29)30)8-11-26-12-9-24/h5-6,16,18,20,26H,2-4,7-15,17H2,1H3/t18-,20-/m0/s1.

What are the key properties of 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?

2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 414.57 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpiperidin-1-yl]pyrrolidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).