1-isoquinolin-3-yl-2-phenylethanone

C17H13NO — CID 15828622

IUPAC1-isoquinolin-3-yl-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C17H13NO/c19-17(10-13-6-2-1-3-7-13)16-11-14-8-4-5-9-15(14)12-18-16/h1-9,11-12H,10H2
InChIKeyVPKRRSUTSFCSCK-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.66
Rot. Bonds3

About 1-isoquinolin-3-yl-2-phenylethanone

1-isoquinolin-3-yl-2-phenylethanone (PubChem CID 15828622) has the molecular formula C17H13NO and a molecular weight of 247.30 g/mol. Its IUPAC name is 1-isoquinolin-3-yl-2-phenylethanone.

Molecular Properties

Compound Name1-isoquinolin-3-yl-2-phenylethanone
PubChem CID15828622
Molecular FormulaC17H13NO
Molecular Weight247.30 g/mol
Exact Mass247.10
IUPAC Name1-isoquinolin-3-yl-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1cc2ccccc2cn1
InChIInChI=1S/C17H13NO/c19-17(10-13-6-2-1-3-7-13)16-11-14-8-4-5-9-15(14)12-18-16/h1-9,11-12H,10H2
InChIKeyVPKRRSUTSFCSCK-UHFFFAOYSA-N
XLogP3.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

isoquinoline-3-carboxylic acid;rhenium
CID 59015469
1-(3-aminonaphthalen-2-yl)-2-phenylethanone
CID 116560313
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
propyl isoquinoline-3-carboxylate
CID 162715167
1-isoquinolin-3-ylbutan-2-one
CID 123390749
2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone
CID 58190761
N-(2,6-difluorophenyl)isoquinoline-3-carboxamide
CID 110865287
2-(2-phenylacetyl)pyrimidine-4-carbohydrazide
CID 174529250
N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 110848375
naphthalene;2-phenylacetic acid
CID 174965541
N-[3-(phenacylamino)-4-phenylbutyl]isoquinoline-3-carboxamide
CID 90907164
1-[5-(1-anilinoethenyl)-2-pyridinyl]-2-phenylethanone
CID 143690606

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-3-yl-2-phenylethanone?
The IUPAC name of 1-isoquinolin-3-yl-2-phenylethanone (CID 15828622) is 1-isoquinolin-3-yl-2-phenylethanone.
What is the SMILES notation for 1-isoquinolin-3-yl-2-phenylethanone?
The canonical SMILES for 1-isoquinolin-3-yl-2-phenylethanone is O=C(Cc1ccccc1)c1cc2ccccc2cn1.
What is the InChIKey of 1-isoquinolin-3-yl-2-phenylethanone?
The InChIKey is VPKRRSUTSFCSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO/c19-17(10-13-6-2-1-3-7-13)16-11-14-8-4-5-9-15(14)12-18-16/h1-9,11-12H,10H2.
What are the key properties of 1-isoquinolin-3-yl-2-phenylethanone?
1-isoquinolin-3-yl-2-phenylethanone has a molecular weight of 247.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-3-yl-2-phenylethanone is sourced from PubChem (CID 15828622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).