N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C19H17BrFNO3 — CID 166367254

IUPACN-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)c(Br)c2)cc1)C1CC2CCC1O2
InChIInChI=1S/C19H17BrFNO3/c20-16-10-14(5-7-17(16)21)24-12-3-1-11(2-4-12)22-19(23)15-9-13-6-8-18(15)25-13/h1-5,7,10,13,15,18H,6,8-9H2,(H,22,23)
InChIKeyKMCAYAINBUBCSY-UHFFFAOYSA-N
MW406.25 g/mol
LogP4.89
Rot. Bonds4

About N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 166367254) has the molecular formula C19H17BrFNO3 and a molecular weight of 406.25 g/mol. Its IUPAC name is N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID166367254
Molecular FormulaC19H17BrFNO3
Molecular Weight406.25 g/mol
Exact Mass405.04
IUPAC NameN-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc(Oc2ccc(F)c(Br)c2)cc1)C1CC2CCC1O2
InChIInChI=1S/C19H17BrFNO3/c20-16-10-14(5-7-17(16)21)24-12-3-1-11(2-4-12)22-19(23)15-9-13-6-8-18(15)25-13/h1-5,7,10,13,15,18H,6,8-9H2,(H,22,23)
InChIKeyKMCAYAINBUBCSY-UHFFFAOYSA-N
XLogP4.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 97007827
N-(4-pyridin-4-ylsulfanylphenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 166230075
(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98850278
5-(7-oxabicyclo[2.2.1]heptane-2-carbonylamino)pyridine-2-carboxylic acid
CID 126835225
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
(1R,2S,4R)-N-[(2R)-2-(3-fluorophenoxy)propyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 98774987
N-(5-bromo-3-methyl-2-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 75430218
1-N-(3,4-difluorophenyl)-2-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109142798
(1R,2S,4R)-N-[2-(4-methoxyphenyl)-2-methylpropyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129377795
2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80715061
(1R,2S,4R)-N-[(2S)-2-(3-fluorophenoxy)butyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378500

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 166367254) is N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(Oc2ccc(F)c(Br)c2)cc1)C1CC2CCC1O2.
What is the InChIKey of N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is KMCAYAINBUBCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO3/c20-16-10-14(5-7-17(16)21)24-12-3-1-11(2-4-12)22-19(23)15-9-13-6-8-18(15)25-13/h1-5,7,10,13,15,18H,6,8-9H2,(H,22,23).
What are the key properties of N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 406.25 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 166367254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).