3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one

C17H15ClN2O — CID 15337406

IUPAC3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one
SMILESCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H15ClN2O/c1-20-15(10-19)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(20)21/h2-9H,10,19H2,1H3
InChIKeyIFTJNHCJDRPDTQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.32
Rot. Bonds2

About 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one

3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 15337406) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one
PubChem CID15337406
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one
SMILESCn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C17H15ClN2O/c1-20-15(10-19)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(20)21/h2-9H,10,19H2,1H3
InChIKeyIFTJNHCJDRPDTQ-UHFFFAOYSA-N
XLogP3.32
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one (CID 15337406) is 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one is Cn1c(CN)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is IFTJNHCJDRPDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-20-15(10-19)16(11-5-3-2-4-6-11)14-9-12(18)7-8-13(14)17(20)21/h2-9H,10,19H2,1H3.
What are the key properties of 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one?
3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 298.77 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-chloro-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 15337406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).