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

C17H16F3N3O3 — CID 90413255

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-oxocyclobutane-1-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CC(=O)C3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H16F3N3O3/c18-12-2-1-8(22-14(25)7-3-9(24)4-7)5-10(12)17(15(19)20)11-6-13(11)26-16(21)23-17/h1-2,5,7,11,13,15H,3-4,6H2,(H2,21,23)(H,22,25)/t11-,13+,17+/m0/s1
InChIKeyCBLUCUQLKPVIAZ-XTQGRXLLSA-N
MW367.33 g/mol
LogP1.94
Rot. Bonds4

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

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-oxocyclobutane-1-carboxamide (PubChem CID 90413255) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 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]-3-oxocyclobutane-1-carboxamide.

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]-3-oxocyclobutane-1-carboxamide
PubChem CID90413255
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-oxocyclobutane-1-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CC(=O)C3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H16F3N3O3/c18-12-2-1-8(22-14(25)7-3-9(24)4-7)5-10(12)17(15(19)20)11-6-13(11)26-16(21)23-17/h1-2,5,7,11,13,15H,3-4,6H2,(H2,21,23)(H,22,25)/t11-,13+,17+/m0/s1
InChIKeyCBLUCUQLKPVIAZ-XTQGRXLLSA-N
XLogP1.94
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.94
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]-3-oxocyclobutane-1-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 N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-oxocyclobutane-1-carboxamide?
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]-3-oxocyclobutane-1-carboxamide (CID 90413255) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-oxocyclobutane-1-carboxamide.
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]-3-oxocyclobutane-1-carboxamide?
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]-3-oxocyclobutane-1-carboxamide is NC1=N[C@@](c2cc(NC(=O)C3CC(=O)C3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
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]-3-oxocyclobutane-1-carboxamide?
The InChIKey is CBLUCUQLKPVIAZ-XTQGRXLLSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-12-2-1-8(22-14(25)7-3-9(24)4-7)5-10(12)17(15(19)20)11-6-13(11)26-16(21)23-17/h1-2,5,7,11,13,15H,3-4,6H2,(H2,21,23)(H,22,25)/t11-,13+,17+/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]-3-oxocyclobutane-1-carboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-oxocyclobutane-1-carboxamide has a molecular weight of 367.33 g/mol, XLogP of 1.94, 4 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]-3-oxocyclobutane-1-carboxamide is sourced from PubChem (CID 90413255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).