[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate

C24H21BrF2N2O3 — CID 23829659

IUPAC[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCCC2)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C24H21BrF2N2O3/c25-17-11-14(26)12-18(27)23(17)29-21(30)13-32-24(31)22-15-7-3-1-2-4-9-19(15)28-20-10-6-5-8-16(20)22/h5-6,8,10-12H,1-4,7,9,13H2,(H,29,30)
InChIKeyFIJOYWZQITVSBY-UHFFFAOYSA-N
MW503.34 g/mol
LogP5.73
Rot. Bonds4

About [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate (PubChem CID 23829659) has the molecular formula C24H21BrF2N2O3 and a molecular weight of 503.34 g/mol. Its IUPAC name is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
PubChem CID23829659
Molecular FormulaC24H21BrF2N2O3
Molecular Weight503.34 g/mol
Exact Mass502.07
IUPAC Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCCC2)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C24H21BrF2N2O3/c25-17-11-14(26)12-18(27)23(17)29-21(30)13-32-24(31)22-15-7-3-1-2-4-9-19(15)28-20-10-6-5-8-16(20)22/h5-6,8,10-12H,1-4,7,9,13H2,(H,29,30)
InChIKeyFIJOYWZQITVSBY-UHFFFAOYSA-N
XLogP5.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate with MolForge

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Related Compounds

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969696
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 23969689
[2-(4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335607
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135
[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913819
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23857980
[2-(3-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599687
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599852
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7889926
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
The IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate (CID 23829659) is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate.
What is the SMILES notation for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
The canonical SMILES for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCCCC2)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
The InChIKey is FIJOYWZQITVSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrF2N2O3/c25-17-11-14(26)12-18(27)23(17)29-21(30)13-32-24(31)22-15-7-3-1-2-4-9-19(15)28-20-10-6-5-8-16(20)22/h5-6,8,10-12H,1-4,7,9,13H2,(H,29,30).
What are the key properties of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate has a molecular weight of 503.34 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate is sourced from PubChem (CID 23829659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).