isoquinolin-1-yl-(4-methoxyphenyl)methanone

C17H13NO2 — CID 693112

IUPACisoquinolin-1-yl-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C17H13NO2/c1-20-14-8-6-13(7-9-14)17(19)16-15-5-3-2-4-12(15)10-11-18-16/h2-11H,1H3
InChIKeyAEHSAUPWRMSRNX-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.47
Rot. Bonds3

About isoquinolin-1-yl-(4-methoxyphenyl)methanone

isoquinolin-1-yl-(4-methoxyphenyl)methanone (PubChem CID 693112) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is isoquinolin-1-yl-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Nameisoquinolin-1-yl-(4-methoxyphenyl)methanone
PubChem CID693112
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Nameisoquinolin-1-yl-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2nccc3ccccc23)cc1
InChIInChI=1S/C17H13NO2/c1-20-14-8-6-13(7-9-14)17(19)16-15-5-3-2-4-12(15)10-11-18-16/h2-11H,1H3
InChIKeyAEHSAUPWRMSRNX-UHFFFAOYSA-N
XLogP3.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 102334723
(NE)-N-[isoquinolin-1-yl-(4-methoxyphenyl)methylidene]hydroxylamine
CID 135607961
(3,5-difluorophenyl)-isoquinolin-1-ylmethanone
CID 63949034
N-[(R)-(4-methoxyphenyl)-phenylmethyl]isoquinoline-1-carboxamide
CID 52786837
isoquinolin-1-yl-(4-methoxy-1-methylpyrazol-5-yl)methanone
CID 114640190
[1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate
CID 67425165
(5-fluoro-3-pyridinyl)-isoquinolin-1-ylmethanone
CID 63948426
4-(4-methoxybenzoyl)-1H-quinazolin-2-one
CID 134117292
N-[1-(2,4-dimethoxyphenyl)ethyl]isoquinoline-1-carboxamide
CID 51128012
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
propan-2-yl isoquinoline-1-carboxylate
CID 57319572
isoquinoline-1-carboxamide;hydrochloride
CID 57458906

Frequently Asked Questions

What is the IUPAC name of isoquinolin-1-yl-(4-methoxyphenyl)methanone?
The IUPAC name of isoquinolin-1-yl-(4-methoxyphenyl)methanone (CID 693112) is isoquinolin-1-yl-(4-methoxyphenyl)methanone.
What is the SMILES notation for isoquinolin-1-yl-(4-methoxyphenyl)methanone?
The canonical SMILES for isoquinolin-1-yl-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2nccc3ccccc23)cc1.
What is the InChIKey of isoquinolin-1-yl-(4-methoxyphenyl)methanone?
The InChIKey is AEHSAUPWRMSRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c1-20-14-8-6-13(7-9-14)17(19)16-15-5-3-2-4-12(15)10-11-18-16/h2-11H,1H3.
What are the key properties of isoquinolin-1-yl-(4-methoxyphenyl)methanone?
isoquinolin-1-yl-(4-methoxyphenyl)methanone has a molecular weight of 263.30 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-1-yl-(4-methoxyphenyl)methanone is sourced from PubChem (CID 693112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).