[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone

C21H21ClN2O3 — CID 78776864

IUPAC[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C21H21ClN2O3/c22-18-8-4-3-7-17(18)20(25)24-14-16-6-2-1-5-15(16)13-19(24)21(26)23-9-11-27-12-10-23/h1-8,19H,9-14H2
InChIKeyAHINLJYLPQJROC-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.77
Rot. Bonds2

About [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone

[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone (PubChem CID 78776864) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
PubChem CID78776864
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone
SMILESO=C(C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C21H21ClN2O3/c22-18-8-4-3-7-17(18)20(25)24-14-16-6-2-1-5-15(16)13-19(24)21(26)23-9-11-27-12-10-23/h1-8,19H,9-14H2
InChIKeyAHINLJYLPQJROC-UHFFFAOYSA-N
XLogP2.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzoylpiperazin-1-yl)-[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 112792124
(3R)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2393598
[(3R)-2-(5-chloro-2,4-dihydroxybenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 134143766
2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112794635
N-[(3S)-2-(2-chlorobenzoyl)-3-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 95095975
N-[(3S)-2-(2-chlorobenzoyl)-3-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
CID 95095834
[1-[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 97192479
azepan-1-yl-[(3R)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 51708187
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307
(3S)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608308
2-(2-chlorobenzoyl)-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112760686

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone (CID 78776864) is [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone is O=C(C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)N1CCOCC1.
What is the InChIKey of [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is AHINLJYLPQJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c22-18-8-4-3-7-17(18)20(25)24-14-16-6-2-1-5-15(16)13-19(24)21(26)23-9-11-27-12-10-23/h1-8,19H,9-14H2.
What are the key properties of [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone?
[2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 384.86 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinolin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 78776864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).