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

C21H28ClFN2O2 — CID 97121876

IUPAC9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)CN1C[C@H]1CCCO1
InChIInChI=1S/C21H28ClFN2O2/c22-18-4-3-16(12-19(18)23)13-24-9-7-21(8-10-24)6-5-20(26)25(15-21)14-17-2-1-11-27-17/h3-4,12,17H,1-2,5-11,13-15H2/t17-/m1/s1
InChIKeyNFXHWZMSCFXHQF-QGZVFWFLSA-N
MW394.92 g/mol
LogP3.86
Rot. Bonds4

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

9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97121876) has the molecular formula C21H28ClFN2O2 and a molecular weight of 394.92 g/mol. Its IUPAC name is 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97121876
Molecular FormulaC21H28ClFN2O2
Molecular Weight394.92 g/mol
Exact Mass394.18
IUPAC Name9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)CN1C[C@H]1CCCO1
InChIInChI=1S/C21H28ClFN2O2/c22-18-4-3-16(12-19(18)23)13-24-9-7-21(8-10-24)6-5-20(26)25(15-21)14-17-2-1-11-27-17/h3-4,12,17H,1-2,5-11,13-15H2/t17-/m1/s1
InChIKeyNFXHWZMSCFXHQF-QGZVFWFLSA-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

1-(4-Chlorobenzyl)-5-(4-morpholinylcarbonyl)-2-piperidinone
CID 24790326
9-(2-Chloro-5-fluorobenzyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70748769
9-(2-Chloro-4-fluorobenzyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70765699
9-(2-Chloro-5-fluorobenzyl)-2-(2-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70774700
3-[(2R,5S)-9-[(4-chlorophenyl)methyl]-1-oxa-9-azaspiro[4.5]decan-2-yl]-N,N-diethylpropanamide
CID 60160508
3-[(2S,5S)-9-[(4-chlorophenyl)methyl]-1-oxa-9-azaspiro[4.5]decan-2-yl]-N,N-diethylpropanamide
CID 60160519
4-{3-[1-(2-Chloro-4-fluorobenzyl)-3-piperidinyl]propanoyl}morpholine
CID 45229980
6-(2-chloro-6-fluorobenzyl)-1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]octane
CID 45929174
2-(4-Chlorobenzyl)-8-(morpholin-4-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72844836
1-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 807207
1-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 807210
1-[(2-chloro-6-fluorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]piperidine-4-carboxamide
CID 1071360

Frequently Asked Questions

What is the IUPAC name of 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97121876) is 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(Cc3ccc(Cl)c(F)c3)CC2)CN1C[C@H]1CCCO1.
What is the InChIKey of 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is NFXHWZMSCFXHQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28ClFN2O2/c22-18-4-3-16(12-19(18)23)13-24-9-7-21(8-10-24)6-5-20(26)25(15-21)14-17-2-1-11-27-17/h3-4,12,17H,1-2,5-11,13-15H2/t17-/m1/s1.
What are the key properties of 9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-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-[(4-chloro-3-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97121876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).