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

C17H18F3N3O3 — CID 90413132

IUPAC(3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)[C@@H]3CCOC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H18F3N3O3/c18-12-2-1-9(22-14(24)8-3-4-25-7-8)5-10(12)17(15(19)20)11-6-13(11)26-16(21)23-17/h1-2,5,8,11,13,15H,3-4,6-7H2,(H2,21,23)(H,22,24)/t8-,11+,13-,17-/m1/s1
InChIKeyIJIOGMIXLJQLPJ-IWZKCGIKSA-N
MW369.34 g/mol
LogP1.99
Rot. Bonds4

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

(3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide (PubChem CID 90413132) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide
PubChem CID90413132
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)[C@@H]3CCOC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C17H18F3N3O3/c18-12-2-1-9(22-14(24)8-3-4-25-7-8)5-10(12)17(15(19)20)11-6-13(11)26-16(21)23-17/h1-2,5,8,11,13,15H,3-4,6-7H2,(H2,21,23)(H,22,24)/t8-,11+,13-,17-/m1/s1
InChIKeyIJIOGMIXLJQLPJ-IWZKCGIKSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide?
The IUPAC name of (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide (CID 90413132) is (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide is NC1=N[C@@](c2cc(NC(=O)[C@@H]3CCOC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1.
What is the InChIKey of (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide?
The InChIKey is IJIOGMIXLJQLPJ-IWZKCGIKSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c18-12-2-1-9(22-14(24)8-3-4-25-7-8)5-10(12)17(15(19)20)11-6-13(11)26-16(21)23-17/h1-2,5,8,11,13,15H,3-4,6-7H2,(H2,21,23)(H,22,24)/t8-,11+,13-,17-/m1/s1.
What are the key properties of (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide?
(3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide has a molecular weight of 369.34 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]oxolane-3-carboxamide is sourced from PubChem (CID 90413132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).