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

C26H21Cl2FN2O3 — CID 72721087

IUPAC4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide
SMILESO=C(NC1COC1)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C26H21Cl2FN2O3/c27-20-8-6-17(25(32)30-18-13-34-14-18)12-19(20)15-7-9-23-16(11-15)3-2-10-31(23)26(33)24-21(28)4-1-5-22(24)29/h1,4-9,11-12,18H,2-3,10,13-14H2,(H,30,32)
InChIKeyPBCFUPXCRMPOHS-UHFFFAOYSA-N
MW499.37 g/mol
LogP5.52
Rot. Bonds4

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

4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide (PubChem CID 72721087) has the molecular formula C26H21Cl2FN2O3 and a molecular weight of 499.37 g/mol. Its IUPAC name is 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide
PubChem CID72721087
Molecular FormulaC26H21Cl2FN2O3
Molecular Weight499.37 g/mol
Exact Mass498.09
IUPAC Name4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide
SMILESO=C(NC1COC1)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIInChI=1S/C26H21Cl2FN2O3/c27-20-8-6-17(25(32)30-18-13-34-14-18)12-19(20)15-7-9-23-16(11-15)3-2-10-31(23)26(33)24-21(28)4-1-5-22(24)29/h1,4-9,11-12,18H,2-3,10,13-14H2,(H,30,32)
InChIKeyPBCFUPXCRMPOHS-UHFFFAOYSA-N
XLogP5.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(oxetan-3-yl)benzamide?
The IUPAC name of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide (CID 72721087) is 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide.
What is the SMILES notation for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide?
The canonical SMILES for 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide is O=C(NC1COC1)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-(oxetan-3-yl)benzamide?
The InChIKey is PBCFUPXCRMPOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O3/c27-20-8-6-17(25(32)30-18-13-34-14-18)12-19(20)15-7-9-23-16(11-15)3-2-10-31(23)26(33)24-21(28)4-1-5-22(24)29/h1,4-9,11-12,18H,2-3,10,13-14H2,(H,30,32).
What are the key properties of 4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide?
4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(oxetan-3-yl)benzamide has a molecular weight of 499.37 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-(oxetan-3-yl)benzamide is sourced from PubChem (CID 72721087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).