(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C13H13BrFNO2 — CID 97007827

IUPAC(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1c(F)cccc1Br)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H13BrFNO2/c14-9-2-1-3-10(15)12(9)16-13(17)8-6-7-4-5-11(8)18-7/h1-3,7-8,11H,4-6H2,(H,16,17)/t7-,8-,11+/m1/s1
InChIKeyODSMHPPIJZZFOH-XLDPMVHQSA-N
MW314.15 g/mol
LogP3.09
Rot. Bonds2

About (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 97007827) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID97007827
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1c(F)cccc1Br)[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C13H13BrFNO2/c14-9-2-1-3-10(15)12(9)16-13(17)8-6-7-4-5-11(8)18-7/h1-3,7-8,11H,4-6H2,(H,16,17)/t7-,8-,11+/m1/s1
InChIKeyODSMHPPIJZZFOH-XLDPMVHQSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

N-[4-(3-bromo-4-fluorophenoxy)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 166367254
(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide
CID 97007823
N-(2-bromo-6-fluorophenyl)-2-methylpiperidine-4-carboxamide
CID 107599839
N-(2-bromo-6-fluorophenyl)-4-methylpiperidine-2-carboxamide
CID 107600020
N-(2-bromo-6-fluorophenyl)acetamide
CID 59145529
2-amino-N-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 82235722
1-(2-bromo-6-fluorophenyl)-3-cyclopentylurea
CID 113252784
(1S,2R,4R)-N-[5-bromo-4-(dimethylamino)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 128665165
(1S,2R,4R)-N-benzyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 124504672
N-(2,6-difluorophenyl)cyclopropanecarboxamide
CID 60631276
3-fluoro-2-(methylamino)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80732424
2-N-(3-bromophenyl)-1-N-(2,6-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144039

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 97007827) is (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1c(F)cccc1Br)[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ODSMHPPIJZZFOH-XLDPMVHQSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c14-9-2-1-3-10(15)12(9)16-13(17)8-6-7-4-5-11(8)18-7/h1-3,7-8,11H,4-6H2,(H,16,17)/t7-,8-,11+/m1/s1.
What are the key properties of (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 314.15 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-(2-bromo-6-fluorophenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 97007827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).