(1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide

C13H16BrN3O — CID 138012065

IUPAC(1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide
SMILESO=C(NCc1ncccc1Br)[C@]12CC[C@H]1CNC2
InChIInChI=1S/C13H16BrN3O/c14-10-2-1-5-16-11(10)7-17-12(18)13-4-3-9(13)6-15-8-13/h1-2,5,9,15H,3-4,6-8H2,(H,17,18)/t9-,13-/m0/s1
InChIKeyQSSPRXAHCWXAHL-ZANVPECISA-N
MW310.19 g/mol
LogP1.46
Rot. Bonds3

About (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide

(1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide (PubChem CID 138012065) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide
PubChem CID138012065
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name(1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide
SMILESO=C(NCc1ncccc1Br)[C@]12CC[C@H]1CNC2
InChIInChI=1S/C13H16BrN3O/c14-10-2-1-5-16-11(10)7-17-12(18)13-4-3-9(13)6-15-8-13/h1-2,5,9,15H,3-4,6-8H2,(H,17,18)/t9-,13-/m0/s1
InChIKeyQSSPRXAHCWXAHL-ZANVPECISA-N
XLogP1.46
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide?
The IUPAC name of (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide (CID 138012065) is (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide.
What is the SMILES notation for (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide?
The canonical SMILES for (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide is O=C(NCc1ncccc1Br)[C@]12CC[C@H]1CNC2.
What is the InChIKey of (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide?
The InChIKey is QSSPRXAHCWXAHL-ZANVPECISA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-10-2-1-5-16-11(10)7-17-12(18)13-4-3-9(13)6-15-8-13/h1-2,5,9,15H,3-4,6-8H2,(H,17,18)/t9-,13-/m0/s1.
What are the key properties of (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide?
(1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide has a molecular weight of 310.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-N-[(3-bromo-2-pyridinyl)methyl]-3-azabicyclo[3.2.0]heptane-1-carboxamide is sourced from PubChem (CID 138012065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).