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

C31H41FN4O — CID 46235007

IUPAC9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(Cc5ccccc5)CC4)C3=O)c(F)c2)C1
InChIInChI=1S/C31H41FN4O/c1-24-7-5-16-35(24)27-12-18-34(23-27)26-10-11-29(28(32)21-26)36-17-6-13-31(30(36)37)14-19-33(20-15-31)22-25-8-3-2-4-9-25/h2-4,8-11,21,24,27H,5-7,12-20,22-23H2,1H3/t24-,27-/m0/s1
InChIKeyPMVGIMUYHZHQJC-IGKIAQTJSA-N
MW504.69 g/mol
LogP5.30
Rot. Bonds5

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

9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 46235007) has the molecular formula C31H41FN4O and a molecular weight of 504.69 g/mol. Its IUPAC name is 9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID46235007
Molecular FormulaC31H41FN4O
Molecular Weight504.69 g/mol
Exact Mass504.33
IUPAC Name9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one
SMILESC[C@H]1CCCN1[C@H]1CCN(c2ccc(N3CCCC4(CCN(Cc5ccccc5)CC4)C3=O)c(F)c2)C1
InChIInChI=1S/C31H41FN4O/c1-24-7-5-16-35(24)27-12-18-34(23-27)26-10-11-29(28(32)21-26)36-17-6-13-31(30(36)37)14-19-33(20-15-31)22-25-8-3-2-4-9-25/h2-4,8-11,21,24,27H,5-7,12-20,22-23H2,1H3/t24-,27-/m0/s1
InChIKeyPMVGIMUYHZHQJC-IGKIAQTJSA-N
XLogP5.30
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-[2-fluoro-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-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one (CID 46235007) is 9-benzyl-2-[2-fluoro-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-benzyl-2-[2-fluoro-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-benzyl-2-[2-fluoro-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(Cc5ccccc5)CC4)C3=O)c(F)c2)C1.
What is the InChIKey of 9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is PMVGIMUYHZHQJC-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H41FN4O/c1-24-7-5-16-35(24)27-12-18-34(23-27)26-10-11-29(28(32)21-26)36-17-6-13-31(30(36)37)14-19-33(20-15-31)22-25-8-3-2-4-9-25/h2-4,8-11,21,24,27H,5-7,12-20,22-23H2,1H3/t24-,27-/m0/s1.
What are the key properties of 9-benzyl-2-[2-fluoro-4-[(3S)-3-[(2S)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]phenyl]-2,9-diazaspiro[5.5]undecan-1-one?
9-benzyl-2-[2-fluoro-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 504.69 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-[2-fluoro-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 46235007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).