7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one

C15H15ClN2O — CID 11687701

IUPAC7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cc(Cl)ccc2c1C1=CCNCC1
InChIInChI=1S/C15H15ClN2O/c1-9-14(10-4-6-17-7-5-10)12-3-2-11(16)8-13(12)15(19)18-9/h2-4,8,17H,5-7H2,1H3,(H,18,19)
InChIKeyXBUZPVBLHHVMCK-UHFFFAOYSA-N
MW274.75 g/mol
LogP2.87
Rot. Bonds1

About 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one

7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one (PubChem CID 11687701) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one
PubChem CID11687701
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one
SMILESCc1[nH]c(=O)c2cc(Cl)ccc2c1C1=CCNCC1
InChIInChI=1S/C15H15ClN2O/c1-9-14(10-4-6-17-7-5-10)12-3-2-11(16)8-13(12)15(19)18-9/h2-4,8,17H,5-7H2,1H3,(H,18,19)
InChIKeyXBUZPVBLHHVMCK-UHFFFAOYSA-N
XLogP2.87
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one (CID 11687701) is 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one is Cc1[nH]c(=O)c2cc(Cl)ccc2c1C1=CCNCC1.
What is the InChIKey of 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one?
The InChIKey is XBUZPVBLHHVMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c1-9-14(10-4-6-17-7-5-10)12-3-2-11(16)8-13(12)15(19)18-9/h2-4,8,17H,5-7H2,1H3,(H,18,19).
What are the key properties of 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one?
7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one has a molecular weight of 274.75 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 11687701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).