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

C24H20ClFN2O2 — CID 72706017

IUPAC3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C24H20ClFN2O2/c1-14-7-8-17(23(27)29)13-18(14)15-9-10-21-16(12-15)4-3-11-28(21)24(30)22-19(25)5-2-6-20(22)26/h2,5-10,12-13H,3-4,11H2,1H3,(H2,27,29)
InChIKeyOZARNVGWZFWDJR-UHFFFAOYSA-N
MW422.89 g/mol
LogP5.15
Rot. Bonds3

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

3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide (PubChem CID 72706017) has the molecular formula C24H20ClFN2O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide
PubChem CID72706017
Molecular FormulaC24H20ClFN2O2
Molecular Weight422.89 g/mol
Exact Mass422.12
IUPAC Name3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C24H20ClFN2O2/c1-14-7-8-17(23(27)29)13-18(14)15-9-10-21-16(12-15)4-3-11-28(21)24(30)22-19(25)5-2-6-20(22)26/h2,5-10,12-13H,3-4,11H2,1H3,(H2,27,29)
InChIKeyOZARNVGWZFWDJR-UHFFFAOYSA-N
XLogP5.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide?
The IUPAC name of 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide (CID 72706017) is 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide?
The canonical SMILES for 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1-c1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl.
What is the InChIKey of 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide?
The InChIKey is OZARNVGWZFWDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O2/c1-14-7-8-17(23(27)29)13-18(14)15-9-10-21-16(12-15)4-3-11-28(21)24(30)22-19(25)5-2-6-20(22)26/h2,5-10,12-13H,3-4,11H2,1H3,(H2,27,29).
What are the key properties of 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide?
3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide has a molecular weight of 422.89 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-4-methylbenzamide is sourced from PubChem (CID 72706017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).