4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one

C20H19ClN2O3 — CID 126780631

IUPAC4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C20H19ClN2O3/c21-16-6-5-14-7-9-22(12-15(14)11-16)19(24)8-10-23-17-3-1-2-4-18(17)26-13-20(23)25/h1-6,11H,7-10,12-13H2
InChIKeyMPMIADXWRMAWLM-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.04
Rot. Bonds3

About 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one

4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 126780631) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID126780631
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESO=C(CCN1C(=O)COc2ccccc21)N1CCc2ccc(Cl)cc2C1
InChIInChI=1S/C20H19ClN2O3/c21-16-6-5-14-7-9-22(12-15(14)11-16)19(24)8-10-23-17-3-1-2-4-18(17)26-13-20(23)25/h1-6,11H,7-10,12-13H2
InChIKeyMPMIADXWRMAWLM-UHFFFAOYSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 120802372
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212536
4-[3-oxo-3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,4-benzoxazin-3-one
CID 86926548
methyl 2-(4-chlorophenyl)-2-[4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazin-1-yl]acetate
CID 46605113
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132495
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
4-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120816015
N-(2,3-dihydro-1H-inden-5-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9192840

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one (CID 126780631) is 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one is O=C(CCN1C(=O)COc2ccccc21)N1CCc2ccc(Cl)cc2C1.
What is the InChIKey of 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is MPMIADXWRMAWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c21-16-6-5-14-7-9-22(12-15(14)11-16)19(24)8-10-23-17-3-1-2-4-18(17)26-13-20(23)25/h1-6,11H,7-10,12-13H2.
What are the key properties of 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 370.84 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 126780631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).