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

C29H29FN2O3 — CID 134805628

IUPAC3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2ccccc2)C(=O)OC12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C29H29FN2O3/c1-28(24-12-6-3-7-13-24)29(35-27(34)32(28)21-22-9-4-2-5-10-22)15-17-31(18-16-29)26(33)20-23-11-8-14-25(30)19-23/h2-14,19H,15-18,20-21H2,1H3
InChIKeyOBXUMXUXNJWXTE-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.30
Rot. Bonds5

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

3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134805628) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134805628
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(c2ccccc2)N(Cc2ccccc2)C(=O)OC12CCN(C(=O)Cc1cccc(F)c1)CC2
InChIInChI=1S/C29H29FN2O3/c1-28(24-12-6-3-7-13-24)29(35-27(34)32(28)21-22-9-4-2-5-10-22)15-17-31(18-16-29)26(33)20-23-11-8-14-25(30)19-23/h2-14,19H,15-18,20-21H2,1H3
InChIKeyOBXUMXUXNJWXTE-UHFFFAOYSA-N
XLogP5.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134805628) is 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(c2ccccc2)N(Cc2ccccc2)C(=O)OC12CCN(C(=O)Cc1cccc(F)c1)CC2.
What is the InChIKey of 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is OBXUMXUXNJWXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-28(24-12-6-3-7-13-24)29(35-27(34)32(28)21-22-9-4-2-5-10-22)15-17-31(18-16-29)26(33)20-23-11-8-14-25(30)19-23/h2-14,19H,15-18,20-21H2,1H3.
What are the key properties of 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 472.56 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(3-fluorophenyl)acetyl]-4-methyl-4-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134805628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).