N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide

C23H20ClF2N3O2 — CID 139296001

IUPACN-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)cc1F)C(=O)N1CCCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H20ClF2N3O2/c24-15-3-5-21(19(26)12-15)28-22(30)23(31)29-10-1-2-14(8-11-29)17-7-9-27-20-6-4-16(25)13-18(17)20/h3-7,9,12-14H,1-2,8,10-11H2,(H,28,30)
InChIKeyJGANSMIWYRCQFA-UHFFFAOYSA-N
MW443.88 g/mol
LogP4.90
Rot. Bonds2

About N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide

N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide (PubChem CID 139296001) has the molecular formula C23H20ClF2N3O2 and a molecular weight of 443.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide
PubChem CID139296001
Molecular FormulaC23H20ClF2N3O2
Molecular Weight443.88 g/mol
Exact Mass443.12
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)cc1F)C(=O)N1CCCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H20ClF2N3O2/c24-15-3-5-21(19(26)12-15)28-22(30)23(31)29-10-1-2-14(8-11-29)17-7-9-27-20-6-4-16(25)13-18(17)20/h3-7,9,12-14H,1-2,8,10-11H2,(H,28,30)
InChIKeyJGANSMIWYRCQFA-UHFFFAOYSA-N
XLogP4.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-Chlorophenyl)-2-(cis-4-(6-fluoro-4-quinolinyl)cyclohexyl)propanamide
CID 121328278
6-Chloro-3-[3-(2,4-difluorophenyl)ureido]-4-phenylquinoline
CID 9978893
1-[6-Chloro-4-(2-chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 9980883
1-[4-(2-Chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10047136
1-[6-Chloro-4-(3-chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10321218
1-(6-Chloro-4-o-tolyl-quinolin-3-yl)-3-(2,4-difluoro-phenyl)-urea
CID 10410074
1-[6-Chloro-4-(4-chloro-phenyl)-quinolin-3-yl]-3-(2,4-difluoro-phenyl)-urea
CID 10433553
1-(6-Chloro-4-phenyl-quinolin-3-yl)-3-(4-fluoro-phenyl)-urea
CID 10453084
1-(6-Chloro-4-phenyl-quinolin-3-yl)-3-(2-fluoro-phenyl)-urea
CID 10475586
1-(6-Chloro-4-p-tolyl-quinolin-3-yl)-3-(2,4-difluoro-phenyl)-urea
CID 11743047
N-(4-chloro-2,6-dimethylphenyl)-2-(4-pyridin-2-ylpiperidin-1-yl)acetamide
CID 16094671
1-(4-Chlorophenyl)-3-(cis-4-(6-fluoroquinolin-4-yl)cyclohexyl)urea
CID 121318772

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide (CID 139296001) is N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide is O=C(Nc1ccc(Cl)cc1F)C(=O)N1CCCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide?
The InChIKey is JGANSMIWYRCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O2/c24-15-3-5-21(19(26)12-15)28-22(30)23(31)29-10-1-2-14(8-11-29)17-7-9-27-20-6-4-16(25)13-18(17)20/h3-7,9,12-14H,1-2,8,10-11H2,(H,28,30).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide?
N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide has a molecular weight of 443.88 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)azepan-1-yl]-2-oxoacetamide is sourced from PubChem (CID 139296001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).