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

C19H16BrFN2O2 — CID 90441791

IUPACN-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESC[C@@]1(c2cc(Br)ccc2F)N=C(NC(=O)c2ccccc2)OC2C[C@@H]21
InChIInChI=1S/C19H16BrFN2O2/c1-19(13-9-12(20)7-8-15(13)21)14-10-16(14)25-18(23-19)22-17(24)11-5-3-2-4-6-11/h2-9,14,16H,10H2,1H3,(H,22,23,24)/t14-,16?,19-/m0/s1
InChIKeyZSBOGRBWCPBHRI-SXUUOERCSA-N
MW403.25 g/mol
LogP4.01
Rot. Bonds2

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

N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 90441791) has the molecular formula C19H16BrFN2O2 and a molecular weight of 403.25 g/mol. Its IUPAC name is N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID90441791
Molecular FormulaC19H16BrFN2O2
Molecular Weight403.25 g/mol
Exact Mass402.04
IUPAC NameN-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESC[C@@]1(c2cc(Br)ccc2F)N=C(NC(=O)c2ccccc2)OC2C[C@@H]21
InChIInChI=1S/C19H16BrFN2O2/c1-19(13-9-12(20)7-8-15(13)21)14-10-16(14)25-18(23-19)22-17(24)11-5-3-2-4-6-11/h2-9,14,16H,10H2,1H3,(H,22,23,24)/t14-,16?,19-/m0/s1
InChIKeyZSBOGRBWCPBHRI-SXUUOERCSA-N
XLogP4.01
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.25
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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,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-[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-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
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
(2S)-2-[(1R)-1-amino-1-(5-bromo-2-fluorophenyl)ethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5R,6S)-5-(5-amino-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4R,5S)-4-(5-bromo-2-fluorophenyl)-4-methyl-2-oxa-3-azabicyclo[3.1.0]hexane;5-(chloromethyl)-3-methyl-4,5-dihydro-1,2-oxazole;(NE)-N-ethylidenehydroxylamine;4-methyl-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 172920190
N-[(4R,5R,6S)-5-fluoro-4-(2-fluorophenyl)-6-(hydroxymethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 118399545
tert-butyl N-[(1S,5R,6S)-5-(5-bromo-2-fluoro-3-pyridinyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]carbamate
CID 90401312
N-[4-(5-bromo-2-fluorophenyl)-5,6-dihydro-4H-1,3-oxazin-2-yl]benzamide
CID 144693149
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-[(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
N-[(4aS,5S,7aS)-7a-(5-bromo-2-fluorophenyl)-5-(cyclopropanecarbonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 122502837

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of 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) is N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is C[C@@]1(c2cc(Br)ccc2F)N=C(NC(=O)c2ccccc2)OC2C[C@@H]21.
What is the InChIKey of N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is ZSBOGRBWCPBHRI-SXUUOERCSA-N. The full InChI is InChI=1S/C19H16BrFN2O2/c1-19(13-9-12(20)7-8-15(13)21)14-10-16(14)25-18(23-19)22-17(24)11-5-3-2-4-6-11/h2-9,14,16H,10H2,1H3,(H,22,23,24)/t14-,16?,19-/m0/s1.
What are the key properties of N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 403.25 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 90441791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).