N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide

C15H16F3N3O3 — CID 90414654

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C15H16F3N3O3/c1-23-6-12(22)20-7-2-3-10(16)8(4-7)15(13(17)18)9-5-11(9)24-14(19)21-15/h2-4,9,11,13H,5-6H2,1H3,(H2,19,21)(H,20,22)/t9-,11+,15+/m0/s1
InChIKeyJJSHKENNJOTJRO-ZVWUFJHRSA-N
MW343.31 g/mol
LogP1.60
Rot. Bonds5

About N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide (PubChem CID 90414654) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide
PubChem CID90414654
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1
InChIInChI=1S/C15H16F3N3O3/c1-23-6-12(22)20-7-2-3-10(16)8(4-7)15(13(17)18)9-5-11(9)24-14(19)21-15/h2-4,9,11,13H,5-6H2,1H3,(H2,19,21)(H,20,22)/t9-,11+,15+/m0/s1
InChIKeyJJSHKENNJOTJRO-ZVWUFJHRSA-N
XLogP1.60
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide 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 N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide (CID 90414654) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(F)c([C@@]2(C(F)F)N=C(N)O[C@@H]3C[C@@H]32)c1.
What is the InChIKey of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide?
The InChIKey is JJSHKENNJOTJRO-ZVWUFJHRSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-23-6-12(22)20-7-2-3-10(16)8(4-7)15(13(17)18)9-5-11(9)24-14(19)21-15/h2-4,9,11,13H,5-6H2,1H3,(H2,19,21)(H,20,22)/t9-,11+,15+/m0/s1.
What are the key properties of N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide has a molecular weight of 343.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-methoxyacetamide is sourced from PubChem (CID 90414654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).