N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide

C23H23ClFN5O2 — CID 46335029

IUPACN-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C23H23ClFN5O2/c1-16-3-8-20(19(24)15-16)26-23(32)29-12-2-11-28(13-14-29)21-9-10-22(31)30(27-21)18-6-4-17(25)5-7-18/h3-10,15H,2,11-14H2,1H3,(H,26,32)
InChIKeyDAXNYAXKZYXSRX-UHFFFAOYSA-N
MW455.92 g/mol
LogP4.08
Rot. Bonds3

About N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide

N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 46335029) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID46335029
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC NameN-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c(Cl)c1
InChIInChI=1S/C23H23ClFN5O2/c1-16-3-8-20(19(24)15-16)26-23(32)29-12-2-11-28(13-14-29)21-9-10-22(31)30(27-21)18-6-4-17(25)5-7-18/h3-10,15H,2,11-14H2,1H3,(H,26,32)
InChIKeyDAXNYAXKZYXSRX-UHFFFAOYSA-N
XLogP4.08
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-4-methylphenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070556
N-(2,4-dimethylphenyl)-4-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide
CID 46335237
N-[2-[4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperazin-1-yl]sulfonyl-4-methylphenyl]acetamide
CID 53081527
N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
CID 46335034
N-(2-chloro-4-fluorophenyl)-1-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-3-carboxamide
CID 53071102
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
N-(2-chloro-4-methylphenyl)azocane-1-carboxamide
CID 17180409
N-(2-chloro-4-methylphenyl)-2-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxypropanamide
CID 46381503
N-(3,4-dimethoxyphenyl)-4-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide
CID 46335226
6-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenyl)pyridazin-3-one
CID 53081514
6-[4-[2-(3-chloro-4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081452
6-[4-(2-ethoxyacetyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081415

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide (CID 46335029) is N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is DAXNYAXKZYXSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-16-3-8-20(19(24)15-16)26-23(32)29-12-2-11-28(13-14-29)21-9-10-22(31)30(27-21)18-6-4-17(25)5-7-18/h3-10,15H,2,11-14H2,1H3,(H,26,32).
What are the key properties of N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46335029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).