4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one

C18H17NO — CID 102208891

IUPAC4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one
SMILESCc1cn([C@@H](C)c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C18H17NO/c1-13-12-19(14(2)15-8-4-3-5-9-15)18(20)17-11-7-6-10-16(13)17/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyCZUOFLGFKOGVQM-AWEZNQCLSA-N
MW263.34 g/mol
LogP3.92
Rot. Bonds2

About 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one

4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one (PubChem CID 102208891) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one
PubChem CID102208891
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one
SMILESCc1cn([C@@H](C)c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C18H17NO/c1-13-12-19(14(2)15-8-4-3-5-9-15)18(20)17-11-7-6-10-16(13)17/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyCZUOFLGFKOGVQM-AWEZNQCLSA-N
XLogP3.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(1S)-1-phenylethyl]benzo[d][2]benzazepine-5,7-dione
CID 12914074
4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 82117080
2,6-bis[(1S)-1-phenylethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 1226046
5-(2-methylphenyl)-3-(1-phenylethyl)-1,3-oxazol-2-one
CID 102264527
6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide
CID 167693011
5-chloro-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115041211
5-methoxy-3-[(1S)-1-phenylethyl]-1,3-oxazol-2-one
CID 139818724
5-methyl-3-(1-phenylethyl)-1H-imidazole-2-thione
CID 81335015
9-(1-phenylethyl)carbazole
CID 154375313
2-[2,3-dioxo-4-(1-phenylethyl)pyrazin-1-yl]acetamide
CID 172905946
5-methoxy-4-methyl-2-propan-2-ylisoquinolin-1-one
CID 115038305
2-methyl-1-[(1R)-1-phenylethyl]imidazole
CID 76960079

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one?
The IUPAC name of 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one (CID 102208891) is 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one.
What is the SMILES notation for 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one?
The canonical SMILES for 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one is Cc1cn([C@@H](C)c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one?
The InChIKey is CZUOFLGFKOGVQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17NO/c1-13-12-19(14(2)15-8-4-3-5-9-15)18(20)17-11-7-6-10-16(13)17/h3-12,14H,1-2H3/t14-/m0/s1.
What are the key properties of 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one?
4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one has a molecular weight of 263.34 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one is sourced from PubChem (CID 102208891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).