(2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone

C18H14ClNO3 — CID 10065038

IUPAC(2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
SMILESCOc1cc2ccnc(C(=O)c3ccccc3Cl)c2cc1OC
InChIInChI=1S/C18H14ClNO3/c1-22-15-9-11-7-8-20-17(13(11)10-16(15)23-2)18(21)12-5-3-4-6-14(12)19/h3-10H,1-2H3
InChIKeyYGGQLPTVEKQQRY-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.14
Rot. Bonds4

About (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone

(2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone (PubChem CID 10065038) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
PubChem CID10065038
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone
SMILESCOc1cc2ccnc(C(=O)c3ccccc3Cl)c2cc1OC
InChIInChI=1S/C18H14ClNO3/c1-22-15-9-11-7-8-20-17(13(11)10-16(15)23-2)18(21)12-5-3-4-6-14(12)19/h3-10H,1-2H3
InChIKeyYGGQLPTVEKQQRY-UHFFFAOYSA-N
XLogP4.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone (CID 10065038) is (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone is COc1cc2ccnc(C(=O)c3ccccc3Cl)c2cc1OC.
What is the InChIKey of (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
The InChIKey is YGGQLPTVEKQQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-22-15-9-11-7-8-20-17(13(11)10-16(15)23-2)18(21)12-5-3-4-6-14(12)19/h3-10H,1-2H3.
What are the key properties of (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone?
(2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone has a molecular weight of 327.77 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(6,7-dimethoxyisoquinolin-1-yl)methanone is sourced from PubChem (CID 10065038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).