4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one

C15H14BrN3O — CID 71977947

IUPAC4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(CNc2cncc(Br)c2)c2ccccc2N1
InChIInChI=1S/C15H14BrN3O/c16-11-6-12(9-17-8-11)18-7-10-5-15(20)19-14-4-2-1-3-13(10)14/h1-4,6,8-10,18H,5,7H2,(H,19,20)
InChIKeyGBIRQRARNKWRSI-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.38
Rot. Bonds3

About 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one

4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 71977947) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID71977947
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(CNc2cncc(Br)c2)c2ccccc2N1
InChIInChI=1S/C15H14BrN3O/c16-11-6-12(9-17-8-11)18-7-10-5-15(20)19-14-4-2-1-3-13(10)14/h1-4,6,8-10,18H,5,7H2,(H,19,20)
InChIKeyGBIRQRARNKWRSI-UHFFFAOYSA-N
XLogP3.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one (CID 71977947) is 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CC(CNc2cncc(Br)c2)c2ccccc2N1.
What is the InChIKey of 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is GBIRQRARNKWRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-11-6-12(9-17-8-11)18-7-10-5-15(20)19-14-4-2-1-3-13(10)14/h1-4,6,8-10,18H,5,7H2,(H,19,20).
What are the key properties of 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one?
4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 332.20 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 71977947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).