3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide

C21H14ClN3O — CID 1006361

IUPAC3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
SMILESO=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClN3O/c22-16-8-5-7-15(12-16)21(26)25-20-17-9-2-1-6-14(17)13-19(24-20)18-10-3-4-11-23-18/h1-13H,(H,24,25,26)
InChIKeyYSHJTCFCQHGIAC-UHFFFAOYSA-N
MW359.82 g/mol
LogP5.20
Rot. Bonds3

About 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide

3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide (PubChem CID 1006361) has the molecular formula C21H14ClN3O and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
PubChem CID1006361
Molecular FormulaC21H14ClN3O
Molecular Weight359.82 g/mol
Exact Mass359.08
IUPAC Name3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide
SMILESO=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIInChI=1S/C21H14ClN3O/c22-16-8-5-7-15(12-16)21(26)25-20-17-9-2-1-6-14(17)13-19(24-20)18-10-3-4-11-23-18/h1-13H,(H,24,25,26)
InChIKeyYSHJTCFCQHGIAC-UHFFFAOYSA-N
XLogP5.20
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.82
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
The IUPAC name of 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide (CID 1006361) is 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
The canonical SMILES for 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide is O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
The InChIKey is YSHJTCFCQHGIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O/c22-16-8-5-7-15(12-16)21(26)25-20-17-9-2-1-6-14(17)13-19(24-20)18-10-3-4-11-23-18/h1-13H,(H,24,25,26).
What are the key properties of 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide?
3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide has a molecular weight of 359.82 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-pyridin-2-ylisoquinolin-1-yl)benzamide is sourced from PubChem (CID 1006361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).