3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one

C28H33FN2O3 — CID 132779807

IUPAC3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)CC1Cc1ccccc1
InChIInChI=1S/C28H33FN2O3/c1-30-22(19-21-7-3-2-4-8-21)20-27(25(30)32)11-15-31(16-12-27)26(33)28(13-17-34-18-14-28)23-9-5-6-10-24(23)29/h2-10,22H,11-20H2,1H3
InChIKeySMHHVSXQAIHKNS-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.96
Rot. Bonds4

About 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one

3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 132779807) has the molecular formula C28H33FN2O3 and a molecular weight of 464.58 g/mol. Its IUPAC name is 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID132779807
Molecular FormulaC28H33FN2O3
Molecular Weight464.58 g/mol
Exact Mass464.25
IUPAC Name3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)CC1Cc1ccccc1
InChIInChI=1S/C28H33FN2O3/c1-30-22(19-21-7-3-2-4-8-21)20-27(25(30)32)11-15-31(16-12-27)26(33)28(13-17-34-18-14-28)23-9-5-6-10-24(23)29/h2-10,22H,11-20H2,1H3
InChIKeySMHHVSXQAIHKNS-UHFFFAOYSA-N
XLogP3.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one (CID 132779807) is 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one is CN1C(=O)C2(CCN(C(=O)C3(c4ccccc4F)CCOCC3)CC2)CC1Cc1ccccc1.
What is the InChIKey of 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is SMHHVSXQAIHKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O3/c1-30-22(19-21-7-3-2-4-8-21)20-27(25(30)32)11-15-31(16-12-27)26(33)28(13-17-34-18-14-28)23-9-5-6-10-24(23)29/h2-10,22H,11-20H2,1H3.
What are the key properties of 3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one?
3-benzyl-8-[4-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 464.58 g/mol, XLogP of 3.96, 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-(2-fluorophenyl)oxane-4-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 132779807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).