3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one

C23H31FN2O2 — CID 175655038

IUPAC3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC=C(C)C(=O)N1CCC2(CC1)CC(Cc1ccc(F)cc1)N(CC(C)C)C2=O
InChIInChI=1S/C23H31FN2O2/c1-16(2)15-26-20(13-18-5-7-19(24)8-6-18)14-23(22(26)28)9-11-25(12-10-23)21(27)17(3)4/h5-8,16,20H,3,9-15H2,1-2,4H3
InChIKeySYUWACLSNFUTPI-UHFFFAOYSA-N
MW386.51 g/mol
LogP3.81
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one

3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 175655038) has the molecular formula C23H31FN2O2 and a molecular weight of 386.51 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
PubChem CID175655038
Molecular FormulaC23H31FN2O2
Molecular Weight386.51 g/mol
Exact Mass386.24
IUPAC Name3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
SMILESC=C(C)C(=O)N1CCC2(CC1)CC(Cc1ccc(F)cc1)N(CC(C)C)C2=O
InChIInChI=1S/C23H31FN2O2/c1-16(2)15-26-20(13-18-5-7-19(24)8-6-18)14-23(22(26)28)9-11-25(12-10-23)21(27)17(3)4/h5-8,16,20H,3,9-15H2,1-2,4H3
InChIKeySYUWACLSNFUTPI-UHFFFAOYSA-N
XLogP3.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 175662858
(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one
CID 124945388
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 124946929
2-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 124948028
3-[(4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 110082482
(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129455997
(3S)-3-benzyl-8-(6-methoxypyridine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 124973475
(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 125018372
(3S)-3-benzyl-8-(2-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 124993642
(3R)-8-acetyl-3-[2-[(2S)-4-(4-fluorophenyl)-2-methylpiperazin-1-yl]ethyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 165177611
3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 132779807
(3R)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methyl-8-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-1-one
CID 167290826

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one (CID 175655038) is 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one is C=C(C)C(=O)N1CCC2(CC1)CC(Cc1ccc(F)cc1)N(CC(C)C)C2=O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is SYUWACLSNFUTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2/c1-16(2)15-26-20(13-18-5-7-19(24)8-6-18)14-23(22(26)28)9-11-25(12-10-23)21(27)17(3)4/h5-8,16,20H,3,9-15H2,1-2,4H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one?
3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 386.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 175655038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).