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

C21H20ClN3O2 — CID 59756556

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NCC1CC1)c1ccccc1
InChIInChI=1S/C21H20ClN3O2/c22-17-11-16-15(8-9-23-20(16)26)10-18(17)25-21(27)19(24-12-13-6-7-13)14-4-2-1-3-5-14/h1-5,8-11,13,19,24H,6-7,12H2,(H,23,26)(H,25,27)
InChIKeyKRQSDYQZSIQZTH-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.86
Rot. Bonds6

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

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide (PubChem CID 59756556) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide
PubChem CID59756556
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide
SMILESO=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NCC1CC1)c1ccccc1
InChIInChI=1S/C21H20ClN3O2/c22-17-11-16-15(8-9-23-20(16)26)10-18(17)25-21(27)19(24-12-13-6-7-13)14-4-2-1-3-5-14/h1-5,8-11,13,19,24H,6-7,12H2,(H,23,26)(H,25,27)
InChIKeyKRQSDYQZSIQZTH-UHFFFAOYSA-N
XLogP3.86
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.86
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-(cyclopropylmethylamino)-2-phenylacetamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide (CID 59756556) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide is O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NCC1CC1)c1ccccc1.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide?
The InChIKey is KRQSDYQZSIQZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-17-11-16-15(8-9-23-20(16)26)10-18(17)25-21(27)19(24-12-13-6-7-13)14-4-2-1-3-5-14/h1-5,8-11,13,19,24H,6-7,12H2,(H,23,26)(H,25,27).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylmethylamino)-2-phenylacetamide has a molecular weight of 381.86 g/mol, XLogP of 3.86, 6 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-(cyclopropylmethylamino)-2-phenylacetamide is sourced from PubChem (CID 59756556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).