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

C16H16F3N3O2 — CID 90413093

IUPACN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C16H16F3N3O2/c17-11-4-3-8(21-13(23)7-1-2-7)5-9(11)16(14(18)19)10-6-12(10)24-15(20)22-16/h3-5,7,10,12,14H,1-2,6H2,(H2,20,22)(H,21,23)/t10-,12+,16+/m0/s1
InChIKeyAVYBUTDARNOIIF-KANYHAFZSA-N
MW339.32 g/mol
LogP2.37
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]cyclopropanecarboxamide

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide (PubChem CID 90413093) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 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]cyclopropanecarboxamide.

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]cyclopropanecarboxamide
PubChem CID90413093
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC NameN-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide
SMILESNC1=N[C@@](c2cc(NC(=O)C3CC3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1
InChIInChI=1S/C16H16F3N3O2/c17-11-4-3-8(21-13(23)7-1-2-7)5-9(11)16(14(18)19)10-6-12(10)24-15(20)22-16/h3-5,7,10,12,14H,1-2,6H2,(H2,20,22)(H,21,23)/t10-,12+,16+/m0/s1
InChIKeyAVYBUTDARNOIIF-KANYHAFZSA-N
XLogP2.37
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-3-phenylprop-2-ynamide
CID 90413072
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-2-(1-fluoroethyl)-1,3-oxazole-4-carboxamide
CID 90412782
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-but-3-yn-2-yloxypyrazine-2-carboxamide
CID 90412962
N-[3-[3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.2.0]oct-3-en-5-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123540419
N-[3-[(1R,5S,6R)-3-amino-5-(1-fluoroethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 144698762
(1R,5S,6R)-5-[5-(2-cyclopropylethyl)-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 148808402
N-[3-[(7aS)-2-amino-4-(difluoromethyl)-6,6-difluoro-4a,5,7,7a-tetrahydrocyclopenta[e][1,3]oxazin-4-yl]-4-fluorophenyl]-4-chloro-1-(difluoromethyl)pyrazole-3-carboxamide
CID 123656332
(1R,5S,6R)-5-[5-[[(1R)-1-(5-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]amino]-2-fluorophenyl]-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90401361
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 160717024
(1S,5R,6S)-5-(5-amino-2,3-difluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine
CID 90412335
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126755115
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-chlorophenyl]-3-propan-2-ylpyridine-2-carboxamide
CID 118359397

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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide (CID 90413093) is N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide.
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]cyclopropanecarboxamide?
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]cyclopropanecarboxamide is NC1=N[C@@](c2cc(NC(=O)C3CC3)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]cyclopropanecarboxamide?
The InChIKey is AVYBUTDARNOIIF-KANYHAFZSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-11-4-3-8(21-13(23)7-1-2-7)5-9(11)16(14(18)19)10-6-12(10)24-15(20)22-16/h3-5,7,10,12,14H,1-2,6H2,(H2,20,22)(H,21,23)/t10-,12+,16+/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]cyclopropanecarboxamide?
N-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]cyclopropanecarboxamide has a molecular weight of 339.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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]cyclopropanecarboxamide is sourced from PubChem (CID 90413093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).