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

C20H18BrFN2O3 — CID 122580942

IUPACN-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESCOC[C@]1(c2cc(Br)ccc2F)N=C(NC(=O)c2ccccc2)O[C@@H]2C[C@@H]21
InChIInChI=1S/C20H18BrFN2O3/c1-26-11-20(14-9-13(21)7-8-16(14)22)15-10-17(15)27-19(24-20)23-18(25)12-5-3-2-4-6-12/h2-9,15,17H,10-11H2,1H3,(H,23,24,25)/t15-,17+,20+/m0/s1
InChIKeyLFSMPNHOAFLUFF-XAUMDUMWSA-N
MW433.28 g/mol
LogP3.63
Rot. Bonds4

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

N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 122580942) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID122580942
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC NameN-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESCOC[C@]1(c2cc(Br)ccc2F)N=C(NC(=O)c2ccccc2)O[C@@H]2C[C@@H]21
InChIInChI=1S/C20H18BrFN2O3/c1-26-11-20(14-9-13(21)7-8-16(14)22)15-10-17(15)27-19(24-20)23-18(25)12-5-3-2-4-6-12/h2-9,15,17H,10-11H2,1H3,(H,23,24,25)/t15-,17+,20+/m0/s1
InChIKeyLFSMPNHOAFLUFF-XAUMDUMWSA-N
XLogP3.63
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-[(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
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
(2R)-2-[(1S)-1-amino-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]cyclopropan-1-ol;(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(1S,5R,6S)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(1R,5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;N-[(5S,6R)-5-(5-amino-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(5S,6R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-amine;N-[(5S,6R)-5-(5-bromo-2-chlorophenyl)-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide;(4S,5R)-4-(5-bromo-2-chlorophenyl)-4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hexane;4-(fluoromethyl)-2-oxa-3-azabicyclo[3.1.0]hex-3-ene
CID 161006587
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-[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
N-[(4R,5R,6S)-5-fluoro-4-(2-fluorophenyl)-6-(hydroxymethyl)-4-methyl-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 118399545
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
N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 123139846

Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of 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) is N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is COC[C@]1(c2cc(Br)ccc2F)N=C(NC(=O)c2ccccc2)O[C@@H]2C[C@@H]21.
What is the InChIKey of N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is LFSMPNHOAFLUFF-XAUMDUMWSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-26-11-20(14-9-13(21)7-8-16(14)22)15-10-17(15)27-19(24-20)23-18(25)12-5-3-2-4-6-12/h2-9,15,17H,10-11H2,1H3,(H,23,24,25)/t15-,17+,20+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 433.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(methoxymethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 122580942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).