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

C19H17ClN2O3 — CID 39069027

IUPAC6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CC(=O)N2CCc3ccccc3C2)c2cc(Cl)ccc2O1
InChIInChI=1S/C19H17ClN2O3/c20-15-5-6-17-16(9-15)22(12-19(24)25-17)11-18(23)21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9H,7-8,10-12H2
InChIKeyOVDGHVFNOSTIEE-UHFFFAOYSA-N
MW356.81 g/mol
LogP2.65
Rot. Bonds2

About 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one

6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one (PubChem CID 39069027) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
PubChem CID39069027
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CC(=O)N2CCc3ccccc3C2)c2cc(Cl)ccc2O1
InChIInChI=1S/C19H17ClN2O3/c20-15-5-6-17-16(9-15)22(12-19(24)25-17)11-18(23)21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9H,7-8,10-12H2
InChIKeyOVDGHVFNOSTIEE-UHFFFAOYSA-N
XLogP2.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one with MolForge

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Related Compounds

6-chloro-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3H-1,4-benzoxazin-2-one
CID 39068946
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
CID 39068993
N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
CID 39068952
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-hydroxyethyl)acetamide
CID 39067301
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 39067359
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N,N-bis(2-methoxyethyl)acetamide
CID 39069021
4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 126780631
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-methoxyethyl)acetamide
CID 39067403
1-[2-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-oxoethyl]piperidin-2-one
CID 72873021
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The IUPAC name of 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one (CID 39069027) is 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one is O=C1CN(CC(=O)N2CCc3ccccc3C2)c2cc(Cl)ccc2O1.
What is the InChIKey of 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
The InChIKey is OVDGHVFNOSTIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c20-15-5-6-17-16(9-15)22(12-19(24)25-17)11-18(23)21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9H,7-8,10-12H2.
What are the key properties of 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one?
6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one has a molecular weight of 356.81 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39069027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).