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

C24H35FN4O — CID 46235161

IUPAC2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(F)c2)CC1
InChIInChI=1S/C24H35FN4O/c1-18-3-2-13-28(18)19-6-14-27(15-7-19)20-4-5-22(21(25)17-20)29-16-10-24(23(29)30)8-11-26-12-9-24/h4-5,17-19,26H,2-3,6-16H2,1H3/t18-/m0/s1
InChIKeyBJEZXYMRJAEWKM-SFHVURJKSA-N
MW414.57 g/mol
LogP3.39
Rot. Bonds3

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

2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 46235161) has the molecular formula C24H35FN4O and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID46235161
Molecular FormulaC24H35FN4O
Molecular Weight414.57 g/mol
Exact Mass414.28
IUPAC Name2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESC[C@H]1CCCN1C1CCN(c2ccc(N3CCC4(CCNCC4)C3=O)c(F)c2)CC1
InChIInChI=1S/C24H35FN4O/c1-18-3-2-13-28(18)19-6-14-27(15-7-19)20-4-5-22(21(25)17-20)29-16-10-24(23(29)30)8-11-26-12-9-24/h4-5,17-19,26H,2-3,6-16H2,1H3/t18-/m0/s1
InChIKeyBJEZXYMRJAEWKM-SFHVURJKSA-N
XLogP3.39
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one (CID 46235161) is 2-[2-fluoro-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 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[2-fluoro-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(CCNCC4)C3=O)c(F)c2)CC1.
What is the InChIKey of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is BJEZXYMRJAEWKM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35FN4O/c1-18-3-2-13-28(18)19-6-14-27(15-7-19)20-4-5-22(21(25)17-20)29-16-10-24(23(29)30)8-11-26-12-9-24/h4-5,17-19,26H,2-3,6-16H2,1H3/t18-/m0/s1.
What are the key properties of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-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-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]phenyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 46235161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).