[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate

C24H23NO5 — CID 8668089

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO5/c1-3-18-23(15(2)17-7-4-5-8-19(17)25-18)24(27)30-14-20(26)16-9-10-21-22(13-16)29-12-6-11-28-21/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3
InChIKeyPPGAVNOSVXLLRW-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.31
Rot. Bonds5

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (PubChem CID 8668089) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
PubChem CID8668089
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
SMILESCCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23NO5/c1-3-18-23(15(2)17-7-4-5-8-19(17)25-18)24(27)30-14-20(26)16-9-10-21-22(13-16)29-12-6-11-28-21/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3
InChIKeyPPGAVNOSVXLLRW-UHFFFAOYSA-N
XLogP4.31
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502572
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501896
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 71905055
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502520
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666544
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688281
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841021
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2553438
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 8536626
[2-oxo-2-(propylamino)ethyl] 2-ethyl-4-methylquinoline-3-carboxylate
CID 7502181

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate (CID 8668089) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is CCc1nc2ccccc2c(C)c1C(=O)OCC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
The InChIKey is PPGAVNOSVXLLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-3-18-23(15(2)17-7-4-5-8-19(17)25-18)24(27)30-14-20(26)16-9-10-21-22(13-16)29-12-6-11-28-21/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-ethyl-4-methylquinoline-3-carboxylate is sourced from PubChem (CID 8668089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).