1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate

C21H25FN4O4 — CID 171824017

IUPAC1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate
SMILESCN(C)C(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C21H25FN4O4/c1-25(2)20(28)26-11-21(12-26)7-14(8-21)5-15-3-4-16(6-18(15)22)24-19(27)29-10-17-9-23-13-30-17/h3-4,6,9,13-14H,5,7-8,10-12H2,1-2H3,(H,24,27)
InChIKeyKXVSSCIXVJLEOR-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.50
Rot. Bonds5

About 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate

1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate (PubChem CID 171824017) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate
PubChem CID171824017
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate
SMILESCN(C)C(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1
InChIInChI=1S/C21H25FN4O4/c1-25(2)20(28)26-11-21(12-26)7-14(8-21)5-15-3-4-16(6-18(15)22)24-19(27)29-10-17-9-23-13-30-17/h3-4,6,9,13-14H,5,7-8,10-12H2,1-2H3,(H,24,27)
InChIKeyKXVSSCIXVJLEOR-UHFFFAOYSA-N
XLogP3.50
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate (CID 171824017) is 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate is CN(C)C(=O)N1CC2(CC(Cc3ccc(NC(=O)OCc4cnco4)cc3F)C2)C1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate?
The InChIKey is KXVSSCIXVJLEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-25(2)20(28)26-11-21(12-26)7-14(8-21)5-15-3-4-16(6-18(15)22)24-19(27)29-10-17-9-23-13-30-17/h3-4,6,9,13-14H,5,7-8,10-12H2,1-2H3,(H,24,27).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate has a molecular weight of 416.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[4-[[2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl]methyl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 171824017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).