9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

C21H28ClFN2O2 — CID 97131912

IUPAC9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ccc(F)cc3Cl)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C21H28ClFN2O2/c22-19-12-17(23)4-3-16(19)13-24-9-7-21(8-10-24)6-5-20(26)25(15-21)14-18-2-1-11-27-18/h3-4,12,18H,1-2,5-11,13-15H2/t18-/m0/s1
InChIKeyOLCQPISXLQAGRU-SFHVURJKSA-N
MW394.92 g/mol
LogP3.86
Rot. Bonds4

About 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one

9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97131912) has the molecular formula C21H28ClFN2O2 and a molecular weight of 394.92 g/mol. Its IUPAC name is 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97131912
Molecular FormulaC21H28ClFN2O2
Molecular Weight394.92 g/mol
Exact Mass394.18
IUPAC Name9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ccc(F)cc3Cl)CC2)CN1C[C@@H]1CCCO1
InChIInChI=1S/C21H28ClFN2O2/c22-19-12-17(23)4-3-16(19)13-24-9-7-21(8-10-24)6-5-20(26)25(15-21)14-18-2-1-11-27-18/h3-4,12,18H,1-2,5-11,13-15H2/t18-/m0/s1
InChIKeyOLCQPISXLQAGRU-SFHVURJKSA-N
XLogP3.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[(2-chloro-4-fluorophenyl)methyl]-2-prop-2-enyl-2,9-diazaspiro[5.5]undecan-3-one
CID 70753366
9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97132816
N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72924305
9-(5-fluoropyrimidin-2-yl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97114635
9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72921048
9-(3,5-dichloro-2-pyridinyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97195441
2-[[(2R)-oxolan-2-yl]methyl]-9-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97198032
2-benzyl-9-[[(2R)-oxan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97136898
9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97125710
9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72909705
9-(3,5-difluoropyridine-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97147321
9-(3-methylsulfanylpropyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72918622

Frequently Asked Questions

What is the IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97131912) is 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3ccc(F)cc3Cl)CC2)CN1C[C@@H]1CCCO1.
What is the InChIKey of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is OLCQPISXLQAGRU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28ClFN2O2/c22-19-12-17(23)4-3-16(19)13-24-9-7-21(8-10-24)6-5-20(26)25(15-21)14-18-2-1-11-27-18/h3-4,12,18H,1-2,5-11,13-15H2/t18-/m0/s1.
What are the key properties of 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 394.92 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97131912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).