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

C25H37ClFN3O — CID 54591919

IUPAC2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESC[C@H]1CCCN1C1CCC(c2ccc(N3CCC4(CCNCC4)C3=O)c(F)c2)CC1.Cl
InChIInChI=1S/C25H36FN3O.ClH/c1-18-3-2-15-28(18)21-7-4-19(5-8-21)20-6-9-23(22(26)17-20)29-16-12-25(24(29)30)10-13-27-14-11-25;/h6,9,17-19,21,27H,2-5,7-8,10-16H2,1H3;1H/t18-,19?,21?;/m0./s1
InChIKeySYHVJXUBUJAZJX-GKELLNHJSA-N
MW450.04 g/mol
LogP4.86
Rot. Bonds3

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

2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 54591919) has the molecular formula C25H37ClFN3O and a molecular weight of 450.04 g/mol. Its IUPAC name is 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
PubChem CID54591919
Molecular FormulaC25H37ClFN3O
Molecular Weight450.04 g/mol
Exact Mass449.26
IUPAC Name2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
SMILESC[C@H]1CCCN1C1CCC(c2ccc(N3CCC4(CCNCC4)C3=O)c(F)c2)CC1.Cl
InChIInChI=1S/C25H36FN3O.ClH/c1-18-3-2-15-28(18)21-7-4-19(5-8-21)20-6-9-23(22(26)17-20)29-16-12-25(24(29)30)10-13-27-14-11-25;/h6,9,17-19,21,27H,2-5,7-8,10-16H2,1H3;1H/t18-,19?,21?;/m0./s1
InChIKeySYHVJXUBUJAZJX-GKELLNHJSA-N
XLogP4.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.04
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The IUPAC name of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 54591919) is 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.
What is the SMILES notation for 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The canonical SMILES for 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is C[C@H]1CCCN1C1CCC(c2ccc(N3CCC4(CCNCC4)C3=O)c(F)c2)CC1.Cl.
What is the InChIKey of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
The InChIKey is SYHVJXUBUJAZJX-GKELLNHJSA-N. The full InChI is InChI=1S/C25H36FN3O.ClH/c1-18-3-2-15-28(18)21-7-4-19(5-8-21)20-6-9-23(22(26)17-20)29-16-12-25(24(29)30)10-13-27-14-11-25;/h6,9,17-19,21,27H,2-5,7-8,10-16H2,1H3;1H/t18-,19?,21?;/m0./s1.
What are the key properties of 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?
2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 450.04 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[4-[(2S)-2-methylpyrrolidin-1-yl]cyclohexyl]phenyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 54591919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).