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

C19H14BrF3N2O2 — CID 126754914

IUPACN-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=N[C@](c2cc(Br)ccc2F)(C(F)F)[C@@H]2CC2O1)c1ccccc1
InChIInChI=1S/C19H14BrF3N2O2/c20-11-6-7-14(21)12(8-11)19(17(22)23)13-9-15(13)27-18(25-19)24-16(26)10-4-2-1-3-5-10/h1-8,13,15,17H,9H2,(H,24,25,26)/t13-,15?,19+/m1/s1
InChIKeyJMUDSFIGGGMPSC-MQSINFNDSA-N
MW439.23 g/mol
LogP4.25
Rot. Bonds3

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

N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 126754914) has the molecular formula C19H14BrF3N2O2 and a molecular weight of 439.23 g/mol. Its IUPAC name is N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID126754914
Molecular FormulaC19H14BrF3N2O2
Molecular Weight439.23 g/mol
Exact Mass438.02
IUPAC NameN-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=N[C@](c2cc(Br)ccc2F)(C(F)F)[C@@H]2CC2O1)c1ccccc1
InChIInChI=1S/C19H14BrF3N2O2/c20-11-6-7-14(21)12(8-11)19(17(22)23)13-9-15(13)27-18(25-19)24-16(26)10-4-2-1-3-5-10/h1-8,13,15,17H,9H2,(H,24,25,26)/t13-,15?,19+/m1/s1
InChIKeyJMUDSFIGGGMPSC-MQSINFNDSA-N
XLogP4.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.23
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(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
N-[(1S,5R,6S)-5-(3-aminophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90413250
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
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
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
N-[4-(5-bromo-2-fluorophenyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzamide
CID 144693149
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-ethenyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 152739445
(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
[(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

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of 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) is N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is O=C(NC1=N[C@](c2cc(Br)ccc2F)(C(F)F)[C@@H]2CC2O1)c1ccccc1.
What is the InChIKey of N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is JMUDSFIGGGMPSC-MQSINFNDSA-N. The full InChI is InChI=1S/C19H14BrF3N2O2/c20-11-6-7-14(21)12(8-11)19(17(22)23)13-9-15(13)27-18(25-19)24-16(26)10-4-2-1-3-5-10/h1-8,13,15,17H,9H2,(H,24,25,26)/t13-,15?,19+/m1/s1.
What are the key properties of N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 439.23 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 126754914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).