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

C24H26FN5O3 — CID 46335034

IUPACN-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C24H26FN5O3/c1-2-33-21-10-6-19(7-11-21)26-24(32)29-15-3-14-28(16-17-29)22-12-13-23(31)30(27-22)20-8-4-18(25)5-9-20/h4-13H,2-3,14-17H2,1H3,(H,26,32)
InChIKeyONZYCRKDCQSLPW-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.51
Rot. Bonds5

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

N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide (PubChem CID 46335034) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
PubChem CID46335034
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC NameN-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)cc1
InChIInChI=1S/C24H26FN5O3/c1-2-33-21-10-6-19(7-11-21)26-24(32)29-15-3-14-28(16-17-29)22-12-13-23(31)30(27-22)20-8-4-18(25)5-9-20/h4-13H,2-3,14-17H2,1H3,(H,26,32)
InChIKeyONZYCRKDCQSLPW-UHFFFAOYSA-N
XLogP3.51
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide
CID 46335029
N-(4-ethoxyphenyl)-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070628
N-(4-ethoxyphenyl)-4-(3-fluorophenyl)piperazine-1-carboxamide
CID 113113781
N-(4-ethoxyphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 122176304
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398
6-[4-(2-ethoxyacetyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)pyridazin-3-one
CID 53081415
N-(3,4-dimethoxyphenyl)-4-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperazine-1-carboxamide
CID 46335226
N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 82087160
4-(4-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112384
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
N-(4-ethoxyphenyl)-4-[6-(2-methylpiperidin-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 122335735
6-(4-benzoylpiperazin-1-yl)-2-(4-fluorophenyl)pyridazin-3-one
CID 53081727

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide (CID 46335034) is N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide is CCOc1ccc(NC(=O)N2CCCN(c3ccc(=O)n(-c4ccc(F)cc4)n3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is ONZYCRKDCQSLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-2-33-21-10-6-19(7-11-21)26-24(32)29-15-3-14-28(16-17-29)22-12-13-23(31)30(27-22)20-8-4-18(25)5-9-20/h4-13H,2-3,14-17H2,1H3,(H,26,32).
What are the key properties of N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide?
N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46335034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).