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

C22H31FN2O3 — CID 97132816

IUPAC9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(CN2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1F
InChIInChI=1S/C22H31FN2O3/c1-27-20-5-4-17(13-19(20)23)14-24-10-8-22(9-11-24)7-6-21(26)25(16-22)15-18-3-2-12-28-18/h4-5,13,18H,2-3,6-12,14-16H2,1H3/t18-/m0/s1
InChIKeySJYIAHLWDOVGNI-SFHVURJKSA-N
MW390.50 g/mol
LogP3.22
Rot. Bonds5

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

9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97132816) has the molecular formula C22H31FN2O3 and a molecular weight of 390.50 g/mol. Its IUPAC name is 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97132816
Molecular FormulaC22H31FN2O3
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC Name9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCOc1ccc(CN2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1F
InChIInChI=1S/C22H31FN2O3/c1-27-20-5-4-17(13-19(20)23)14-24-10-8-22(9-11-24)7-6-21(26)25(16-22)15-18-3-2-12-28-18/h4-5,13,18H,2-3,6-12,14-16H2,1H3/t18-/m0/s1
InChIKeySJYIAHLWDOVGNI-SFHVURJKSA-N
XLogP3.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-methoxy-3-methylbenzoyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97133808
9-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97131912
9-[2-(4-methoxyphenoxy)ethyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97141984
9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72909705
9-[2-(3-methoxyphenoxy)ethyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97136238
9-(2-hydroxy-3-methoxybenzoyl)-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72852626
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
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 60550969
9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72921048
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
9-[2-(4-methylphenyl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113040
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 78875371

Frequently Asked Questions

What is the IUPAC name of 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97132816) is 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is COc1ccc(CN2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cc1F.
What is the InChIKey of 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SJYIAHLWDOVGNI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31FN2O3/c1-27-20-5-4-17(13-19(20)23)14-24-10-8-22(9-11-24)7-6-21(26)25(16-22)15-18-3-2-12-28-18/h4-5,13,18H,2-3,6-12,14-16H2,1H3/t18-/m0/s1.
What are the key properties of 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 390.50 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-fluoro-4-methoxyphenyl)methyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97132816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).