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

C19H14BrF3N2O2 — CID 90401330

IUPACN-[(1R,5S,6R)-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]2C[C@H]2O1)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+/m0/s1
InChIKeyJMUDSFIGGGMPSC-ZBQZNYHESA-N
MW439.23 g/mol
LogP4.25
Rot. Bonds3

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

N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 90401330) has the molecular formula C19H14BrF3N2O2 and a molecular weight of 439.23 g/mol. Its IUPAC name is N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-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-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID90401330
Molecular FormulaC19H14BrF3N2O2
Molecular Weight439.23 g/mol
Exact Mass438.02
IUPAC NameN-[(1R,5S,6R)-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]2C[C@H]2O1)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+/m0/s1
InChIKeyJMUDSFIGGGMPSC-ZBQZNYHESA-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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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S,6R)-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-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 90401330) is N-[(1R,5S,6R)-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-[(1R,5S,6R)-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-[(1R,5S,6R)-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]2C[C@H]2O1)c1ccccc1.
What is the InChIKey of N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is JMUDSFIGGGMPSC-ZBQZNYHESA-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+/m0/s1.
What are the key properties of N-[(1R,5S,6R)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1R,5S,6R)-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-[(1R,5S,6R)-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 90401330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).