N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide

C18H16ClN3O2 — CID 24863113

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide
SMILESCNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIInChI=1S/C18H16ClN3O2/c1-20-16(11-5-3-2-4-6-11)18(24)22-15-9-12-7-8-21-17(23)13(12)10-14(15)19/h2-10,16,20H,1H3,(H,21,23)(H,22,24)
InChIKeySAGGCAPQVJYEGE-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.08
Rot. Bonds4

About N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide (PubChem CID 24863113) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide
PubChem CID24863113
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide
SMILESCNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIInChI=1S/C18H16ClN3O2/c1-20-16(11-5-3-2-4-6-11)18(24)22-15-9-12-7-8-21-17(23)13(12)10-14(15)19/h2-10,16,20H,1H3,(H,21,23)(H,22,24)
InChIKeySAGGCAPQVJYEGE-UHFFFAOYSA-N
XLogP3.08
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide (CID 24863113) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide is CNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide?
The InChIKey is SAGGCAPQVJYEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-20-16(11-5-3-2-4-6-11)18(24)22-15-9-12-7-8-21-17(23)13(12)10-14(15)19/h2-10,16,20H,1H3,(H,21,23)(H,22,24).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide has a molecular weight of 341.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(methylamino)-2-phenylacetamide is sourced from PubChem (CID 24863113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).