(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide

C13H14BrFN2O — CID 95975605

IUPAC(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1C[C@@H]2CCC[C@H]21
InChIInChI=1S/C13H14BrFN2O/c14-9-4-5-11(10(15)6-9)16-13(18)17-7-8-2-1-3-12(8)17/h4-6,8,12H,1-3,7H2,(H,16,18)/t8-,12+/m0/s1
InChIKeyNXFNZAGHQTVHKC-QPUJVOFHSA-N
MW313.17 g/mol
LogP3.60
Rot. Bonds1

About (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide

(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide (PubChem CID 95975605) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide
PubChem CID95975605
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide
SMILESO=C(Nc1ccc(Br)cc1F)N1C[C@@H]2CCC[C@H]21
InChIInChI=1S/C13H14BrFN2O/c14-9-4-5-11(10(15)6-9)16-13(18)17-7-8-2-1-3-12(8)17/h4-6,8,12H,1-3,7H2,(H,16,18)/t8-,12+/m0/s1
InChIKeyNXFNZAGHQTVHKC-QPUJVOFHSA-N
XLogP3.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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N-(4-bromo-2-fluorophenyl)bicyclo[4.1.0]heptane-7-carboxamide
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1-[(5-bromo-2-fluorophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide?
The IUPAC name of (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide (CID 95975605) is (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide is O=C(Nc1ccc(Br)cc1F)N1C[C@@H]2CCC[C@H]21.
What is the InChIKey of (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide?
The InChIKey is NXFNZAGHQTVHKC-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c14-9-4-5-11(10(15)6-9)16-13(18)17-7-8-2-1-3-12(8)17/h4-6,8,12H,1-3,7H2,(H,16,18)/t8-,12+/m0/s1.
What are the key properties of (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide?
(1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide has a molecular weight of 313.17 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(4-bromo-2-fluorophenyl)-6-azabicyclo[3.2.0]heptane-6-carboxamide is sourced from PubChem (CID 95975605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).