3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C28H27FN2O3 — CID 134806630

IUPAC3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2ccccc2)C(=O)OC12CCN(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H27FN2O3/c1-27(23-10-6-3-7-11-23)28(34-26(33)31(27)20-21-8-4-2-5-9-21)16-18-30(19-17-28)25(32)22-12-14-24(29)15-13-22/h2-15H,16-20H2,1H3
InChIKeySQMYWJBCBRPCTI-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.37
Rot. Bonds4

About 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134806630) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134806630
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2ccccc2)C(=O)OC12CCN(C(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H27FN2O3/c1-27(23-10-6-3-7-11-23)28(34-26(33)31(27)20-21-8-4-2-5-9-21)16-18-30(19-17-28)25(32)22-12-14-24(29)15-13-22/h2-15H,16-20H2,1H3
InChIKeySQMYWJBCBRPCTI-UHFFFAOYSA-N
XLogP5.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzyl-1-butyl-8-[1-(2,6-dimethylbenzoyl)-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 25057602
1-Butyl-2-(cyclohexylmethyl)-8-[1-(2-methylbenzoyl)-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 46882871
1-Butyl-2-(cyclohexylmethyl)-8-[1-(2,6-dimethylbenzoyl)-4-methyl-4-piperidyl]-4-oxa-2,8-diazaspiro[4.5]decan-3-one
CID 46882916
N-[4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]cyclohexyl]benzamide
CID 89827465
3-[(2-Fluorophenyl)methyl]-4-methyl-8-(1-methylpiperidine-4-carbonyl)-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134805603
3-Benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134805628
2-[[8-[2-(3-Fluorophenyl)acetyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]methyl]benzonitrile
CID 134808324
3-[(2-Fluorophenyl)methyl]-4-methyl-8-(2-methylpropanoyl)-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134808328
8-Acetyl-3-[(2-fluorophenyl)methyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 134810774
3-[3-[(2-Fluorophenyl)methyl]-4-methyl-2-oxo-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl]benzonitrile
CID 134810859
(4-Fluorophenyl)-(3-phenyl-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl)methanone
CID 156602669
(3-Fluorophenyl)-(3-phenyl-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl)methanone
CID 156602722

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134806630) is 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(c2ccccc2)N(Cc2ccccc2)C(=O)OC12CCN(C(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is SQMYWJBCBRPCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-27(23-10-6-3-7-11-23)28(34-26(33)31(27)20-21-8-4-2-5-9-21)16-18-30(19-17-28)25(32)22-12-14-24(29)15-13-22/h2-15H,16-20H2,1H3.
What are the key properties of 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 458.53 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(4-fluorobenzoyl)-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134806630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).