[2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate

C19H21BrN2O3 — CID 75416815

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCCCCC2)c2ccc(Br)cc2n1
InChIInChI=1S/C19H21BrN2O3/c1-13-10-16(15-7-6-14(20)11-17(15)21-13)19(24)25-12-18(23)22-8-4-2-3-5-9-22/h6-7,10-11H,2-5,8-9,12H2,1H3
InChIKeyOEXFEEMDGYGCAI-UHFFFAOYSA-N
MW405.29 g/mol
LogP3.87
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate

[2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate (PubChem CID 75416815) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate
PubChem CID75416815
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCCCCC2)c2ccc(Br)cc2n1
InChIInChI=1S/C19H21BrN2O3/c1-13-10-16(15-7-6-14(20)11-17(15)21-13)19(24)25-12-18(23)22-8-4-2-3-5-9-22/h6-7,10-11H,2-5,8-9,12H2,1H3
InChIKeyOEXFEEMDGYGCAI-UHFFFAOYSA-N
XLogP3.87
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 5-bromo-1H-indole-3-carboxylate
CID 55443248
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2479385
(7-bromo-2-methylquinolin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110897019
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
(7-bromo-2-methylquinolin-4-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575462
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylquinoline-4-carboxylate
CID 2633522
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-yl)quinoline-4-carboxylate
CID 2089799
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780547
(2-oxo-2-piperidin-1-ylethyl) 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7805114
[4-(1-aminoethyl)piperidin-1-yl]-(7-bromo-2-methylquinolin-4-yl)methanone;dihydrochloride
CID 119519468
[2-(2,4-dibromoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2105198
methyl (2S)-4-[2-(2-methylquinoline-4-carbonyl)oxyacetyl]thiomorpholine-2-carboxylate
CID 8577409

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate (CID 75416815) is [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)N2CCCCCC2)c2ccc(Br)cc2n1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate?
The InChIKey is OEXFEEMDGYGCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-13-10-16(15-7-6-14(20)11-17(15)21-13)19(24)25-12-18(23)22-8-4-2-3-5-9-22/h6-7,10-11H,2-5,8-9,12H2,1H3.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate?
[2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate has a molecular weight of 405.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 7-bromo-2-methylquinoline-4-carboxylate is sourced from PubChem (CID 75416815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).