4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide

C25H21Cl2FN2O2 — CID 72720887

IUPAC4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C25H21Cl2FN2O2/c1-29(2)24(31)17-8-10-19(26)18(14-17)15-9-11-22-16(13-15)5-4-12-30(22)25(32)23-20(27)6-3-7-21(23)28/h3,6-11,13-14H,4-5,12H2,1-2H3
InChIKeyLUPCFOKIEMKVDZ-UHFFFAOYSA-N
MW471.36 g/mol
LogP6.09
Rot. Bonds3

About 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide

4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide (PubChem CID 72720887) has the molecular formula C25H21Cl2FN2O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide
PubChem CID72720887
Molecular FormulaC25H21Cl2FN2O2
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C25H21Cl2FN2O2/c1-29(2)24(31)17-8-10-19(26)18(14-17)15-9-11-22-16(13-15)5-4-12-30(22)25(32)23-20(27)6-3-7-21(23)28/h3,6-11,13-14H,4-5,12H2,1-2H3
InChIKeyLUPCFOKIEMKVDZ-UHFFFAOYSA-N
XLogP6.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide (CID 72720887) is 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1.
What is the InChIKey of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide?
The InChIKey is LUPCFOKIEMKVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2O2/c1-29(2)24(31)17-8-10-19(26)18(14-17)15-9-11-22-16(13-15)5-4-12-30(22)25(32)23-20(27)6-3-7-21(23)28/h3,6-11,13-14H,4-5,12H2,1-2H3.
What are the key properties of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide?
4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 471.36 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 72720887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).