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

C17H18F3N3O3 — CID 90412554

IUPAC(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)[C@H]3CCCO3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H18F3N3O3/c18-11-4-3-8(22-14(24)12-2-1-5-25-12)6-9(11)17(15(19)20)10-7-13(10)26-16(21)23-17/h3-4,6,10,12-13,15H,1-2,5,7H2,(H2,21,23)(H,22,24)/t10-,12+,13+,17+/m0/s1
InChIKeyLJADZUBXYCEOAA-BMGIQWSVSA-N
MW369.34 g/mol
LogP2.14
Rot. Bonds4

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

(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide (PubChem CID 90412554) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide
PubChem CID90412554
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)[C@H]3CCCO3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H18F3N3O3/c18-11-4-3-8(22-14(24)12-2-1-5-25-12)6-9(11)17(15(19)20)10-7-13(10)26-16(21)23-17/h3-4,6,10,12-13,15H,1-2,5,7H2,(H2,21,23)(H,22,24)/t10-,12+,13+,17+/m0/s1
InChIKeyLJADZUBXYCEOAA-BMGIQWSVSA-N
XLogP2.14
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide 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 (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide?
The IUPAC name of (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide (CID 90412554) is (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide.
What is the SMILES notation for (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide?
The canonical SMILES for (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide is NC1=N[C@@](c2cc(NC(=O)[C@H]3CCCO3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide?
The InChIKey is LJADZUBXYCEOAA-BMGIQWSVSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-11-4-3-8(22-14(24)12-2-1-5-25-12)6-9(11)17(15(19)20)10-7-13(10)26-16(21)23-17/h3-4,6,10,12-13,15H,1-2,5,7H2,(H2,21,23)(H,22,24)/t10-,12+,13+,17+/m0/s1.
What are the key properties of (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide?
(2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide has a molecular weight of 369.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-2-carboxamide is sourced from PubChem (CID 90412554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).