(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide

C18H16ClN3O2 — CID 24863195

IUPAC(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-14-10-13-12(6-7-21-17(13)23)9-16(14)22-18(24)15(20)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8,20H2,(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyMPPLZNXMOACWRV-HNNXBMFYSA-N
MW341.80 g/mol
LogP2.69
Rot. Bonds4

About (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide

(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide (PubChem CID 24863195) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide
PubChem CID24863195
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C18H16ClN3O2/c19-14-10-13-12(6-7-21-17(13)23)9-16(14)22-18(24)15(20)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8,20H2,(H,21,23)(H,22,24)/t15-/m0/s1
InChIKeyMPPLZNXMOACWRV-HNNXBMFYSA-N
XLogP2.69
TPSA87.98 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 ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
CID 24863112
(3S,4R)-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46871820
rac-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46890097
Cis-4-Amino-N-(7-Chloro-1-Oxo-1,2-Dihydroisoquinolin-6-Yl)cyclohexanecarboxamide
CID 49786965
3-[(4-chlorobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664124
N-(3-Chloro-9,10-dihydro-9,10-dioxo-2-anthracenyl)acetamide
CID 66530
Benzazepine derivative, 16
CID 44520889
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-6-chloro-1-oxoisoquinolin-2-yl]propanamide
CID 45267983
N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145963786
3-chloro-N-[2-(3-chlorobenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145974504
N-(2-benzoyl-3-oxo-1,4-dihydroisoquinolin-7-yl)-3-chlorobenzamide
CID 145978556
(2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-[4-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 168298757

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide (CID 24863195) is (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
The InChIKey is MPPLZNXMOACWRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c19-14-10-13-12(6-7-21-17(13)23)9-16(14)22-18(24)15(20)8-11-4-2-1-3-5-11/h1-7,9-10,15H,8,20H2,(H,21,23)(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide?
(2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide has a molecular weight of 341.80 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-3-phenylpropanamide is sourced from PubChem (CID 24863195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).