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

C19H17F2N3O2 — CID 90413250

IUPACN-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESNc1cccc([C@]2(C(F)F)N=C(NC(=O)c3ccccc3)O[C@H]3C[C@H]32)c1
InChIInChI=1S/C19H17F2N3O2/c20-17(21)19(12-7-4-8-13(22)9-12)14-10-15(14)26-18(24-19)23-16(25)11-5-2-1-3-6-11/h1-9,14-15,17H,10,22H2,(H,23,24,25)/t14-,15+,19+/m1/s1
InChIKeyZFZUQCQZCYNKRQ-VCBZYWHSSA-N
MW357.36 g/mol
LogP2.93
Rot. Bonds3

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

N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 90413250) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID90413250
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC NameN-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESNc1cccc([C@]2(C(F)F)N=C(NC(=O)c3ccccc3)O[C@H]3C[C@H]32)c1
InChIInChI=1S/C19H17F2N3O2/c20-17(21)19(12-7-4-8-13(22)9-12)14-10-15(14)26-18(24-19)23-16(25)11-5-2-1-3-6-11/h1-9,14-15,17H,10,22H2,(H,23,24,25)/t14-,15+,19+/m1/s1
InChIKeyZFZUQCQZCYNKRQ-VCBZYWHSSA-N
XLogP2.93
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 126754914
N-[(1R,5R,6R)-5-(difluoromethyl)-5-(2-fluoro-5-formylphenyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 169080816
N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90441791
N-[4-(3-aminophenyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzamide
CID 144698632
N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 122580942
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]phenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 157496196
(2R)-2-[(1S)-1-amino-1-(6-bromo-3-fluoro-2-pyridinyl)-2,2-difluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(6-bromo-3-fluoro-2-pyridinyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(1R,4S,5R)-4-(6-bromo-3-fluoro-2-pyridinyl)-4-(difluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(difluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 160766055
(4aR)-7a-(3-aminophenyl)-2-benzamido-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylic acid
CID 90402006
N-[3-[(6S)-3-benzamido-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126755150
[(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]-tert-butylcarbamic acid
CID 118232926
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-chlorophenyl]-3-propan-2-ylpyridine-2-carboxamide
CID 118359397

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 90413250) is N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is Nc1cccc([C@]2(C(F)F)N=C(NC(=O)c3ccccc3)O[C@H]3C[C@H]32)c1.
What is the InChIKey of N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is ZFZUQCQZCYNKRQ-VCBZYWHSSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c20-17(21)19(12-7-4-8-13(22)9-12)14-10-15(14)26-18(24-19)23-16(25)11-5-2-1-3-6-11/h1-9,14-15,17H,10,22H2,(H,23,24,25)/t14-,15+,19+/m1/s1.
What are the key properties of N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 357.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 90413250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).