6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide

C18H14BrNO3 — CID 167693011

IUPAC6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide
SMILESCC(c1ccccc1)n1ccc2cc(Br)ccc2c1=O.O=C=O
InChIInChI=1S/C17H14BrNO.CO2/c1-12(13-5-3-2-4-6-13)19-10-9-14-11-15(18)7-8-16(14)17(19)20;2-1-3/h2-12H,1H3;
InChIKeyXFRVCEFAVQIHHH-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.79
Rot. Bonds2

About 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide

6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide (PubChem CID 167693011) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide.

Molecular Properties

Compound Name6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide
PubChem CID167693011
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Name6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide
SMILESCC(c1ccccc1)n1ccc2cc(Br)ccc2c1=O.O=C=O
InChIInChI=1S/C17H14BrNO.CO2/c1-12(13-5-3-2-4-6-13)19-10-9-14-11-15(18)7-8-16(14)17(19)20;2-1-3/h2-12H,1H3;
InChIKeyXFRVCEFAVQIHHH-UHFFFAOYSA-N
XLogP3.79
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-2-propan-2-ylisoquinolin-1-one
CID 23158301
2-benzyl-6-bromoisoquinolin-1-one
CID 18963984
4-methyl-2-[(1S)-1-phenylethyl]isoquinolin-1-one
CID 102208891
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
4-(6-bromo-1-oxoisoquinolin-2-yl)butanenitrile
CID 82152027
6-(5-chloro-1H-pyrazol-4-yl)-2-[1-(3-hydroxyphenyl)ethyl]isoquinolin-1-one
CID 164572492
5-(5-bromo-2-hydroxybenzoyl)-2-oxo-1-[(1R)-1-phenylethyl]pyridine-3-carbonitrile
CID 41071133
3-[(1R)-1-(7-bromo-4-oxoquinazolin-3-yl)ethyl]-N-methylbenzamide
CID 167403913
(2R)-2-(6-fluoro-1-oxoisoquinolin-2-yl)propanoic acid
CID 93211301
2-(5-bromoindol-1-yl)propanoic acid
CID 60756311
6-bromo-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-3-[(1R)-1-phenylethyl]quinazolin-4-one
CID 26012472

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide?
The IUPAC name of 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide (CID 167693011) is 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide.
What is the SMILES notation for 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide?
The canonical SMILES for 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide is CC(c1ccccc1)n1ccc2cc(Br)ccc2c1=O.O=C=O.
What is the InChIKey of 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide?
The InChIKey is XFRVCEFAVQIHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO.CO2/c1-12(13-5-3-2-4-6-13)19-10-9-14-11-15(18)7-8-16(14)17(19)20;2-1-3/h2-12H,1H3;.
What are the key properties of 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide?
6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide has a molecular weight of 372.22 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(1-phenylethyl)isoquinolin-1-one;carbon dioxide is sourced from PubChem (CID 167693011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).