methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

C24H27FN2O3 — CID 45171683

IUPACmethyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccccc2)C12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C24H27FN2O3/c1-30-23(29)21-15-22(28)27(17-18-5-3-2-4-6-18)24(21)11-13-26(14-12-24)16-19-7-9-20(25)10-8-19/h2-10,21H,11-17H2,1H3
InChIKeyYAMPROWFGUXRQO-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.38
Rot. Bonds5

About methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45171683) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45171683
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Namemethyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESCOC(=O)C1CC(=O)N(Cc2ccccc2)C12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C24H27FN2O3/c1-30-23(29)21-15-22(28)27(17-18-5-3-2-4-6-18)24(21)11-13-26(14-12-24)16-19-7-9-20(25)10-8-19/h2-10,21H,11-17H2,1H3
InChIKeyYAMPROWFGUXRQO-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45171683) is methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is COC(=O)C1CC(=O)N(Cc2ccccc2)C12CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is YAMPROWFGUXRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-30-23(29)21-15-22(28)27(17-18-5-3-2-4-6-18)24(21)11-13-26(14-12-24)16-19-7-9-20(25)10-8-19/h2-10,21H,11-17H2,1H3.
What are the key properties of methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 410.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45171683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).