N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide

C23H18ClF2N3O2 — CID 139296000

IUPACN-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)cc1F)C(=O)N1CCC=C(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H18ClF2N3O2/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/h2-7,9,12-13H,1,8,10-11H2,(H,28,30)
InChIKeyIGYGTIAFIHLGOW-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.81
Rot. Bonds2

About N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide

N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide (PubChem CID 139296000) has the molecular formula C23H18ClF2N3O2 and a molecular weight of 441.87 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide
PubChem CID139296000
Molecular FormulaC23H18ClF2N3O2
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)cc1F)C(=O)N1CCC=C(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/C23H18ClF2N3O2/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/h2-7,9,12-13H,1,8,10-11H2,(H,28,30)
InChIKeyIGYGTIAFIHLGOW-UHFFFAOYSA-N
XLogP4.81
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide (CID 139296000) is N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide is O=C(Nc1ccc(Cl)cc1F)C(=O)N1CCC=C(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide?
The InChIKey is IGYGTIAFIHLGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N3O2/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/h2-7,9,12-13H,1,8,10-11H2,(H,28,30).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide?
N-(4-chloro-2-fluorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide has a molecular weight of 441.87 g/mol, XLogP of 4.81, 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)-2,3,6,7-tetrahydroazepin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 139296000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).