3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one

C20H18ClNO3 — CID 55610166

IUPAC3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCCc3cc(Cl)ccc32)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H18ClNO3/c1-20(12-14-5-2-3-7-16(14)18(23)25-20)19(24)22-10-4-6-13-11-15(21)8-9-17(13)22/h2-3,5,7-9,11H,4,6,10,12H2,1H3
InChIKeyIFTASZOJJKPJKQ-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.79
Rot. Bonds1

About 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one

3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one (PubChem CID 55610166) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
PubChem CID55610166
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCCc3cc(Cl)ccc32)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H18ClNO3/c1-20(12-14-5-2-3-7-16(14)18(23)25-20)19(24)22-10-4-6-13-11-15(21)8-9-17(13)22/h2-3,5,7-9,11H,4,6,10,12H2,1H3
InChIKeyIFTASZOJJKPJKQ-UHFFFAOYSA-N
XLogP3.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 55671680
3-(8-fluoro-6-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 55881647
(3R)-3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 25342854
methyl 6-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 82473511
3-(2-ethylpiperidine-1-carbonyl)-3-methyl-4H-isochromen-1-one
CID 78791105
3-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methyl-4H-isochromen-1-one
CID 55808352
6-chloro-N-propan-2-yl-3,4-dihydro-2H-quinoline-1-carboxamide
CID 110747484
(3R)-N-[(3-chlorophenyl)methyl]-N,3-dimethyl-1-oxo-4H-isochromene-3-carboxamide
CID 95273884
(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-(2-methylsulfonylphenyl)methanone
CID 86929717
6-chloro-N-(4-chlorophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 134093336
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
7-chloro-N-phenyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 69222522

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one (CID 55610166) is 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one is CC1(C(=O)N2CCCc3cc(Cl)ccc32)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The InChIKey is IFTASZOJJKPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-20(12-14-5-2-3-7-16(14)18(23)25-20)19(24)22-10-4-6-13-11-15(21)8-9-17(13)22/h2-3,5,7-9,11H,4,6,10,12H2,1H3.
What are the key properties of 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one has a molecular weight of 355.82 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 55610166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).