6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide

C22H19ClFN5O3 — CID 167518016

IUPAC6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide
SMILESO=C(NC1CNCCNC1=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C22H19ClFN5O3/c23-14-6-4-13(5-7-14)18-11-17(20(30)27-19-12-25-8-9-26-21(19)31)22(32)29(28-18)16-3-1-2-15(24)10-16/h1-7,10-11,19,25H,8-9,12H2,(H,26,31)(H,27,30)
InChIKeyQAGFTWOLZDRTTR-UHFFFAOYSA-N
MW455.88 g/mol
LogP1.51
Rot. Bonds4

About 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide

6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide (PubChem CID 167518016) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide
PubChem CID167518016
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide
SMILESO=C(NC1CNCCNC1=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C22H19ClFN5O3/c23-14-6-4-13(5-7-14)18-11-17(20(30)27-19-12-25-8-9-26-21(19)31)22(32)29(28-18)16-3-1-2-15(24)10-16/h1-7,10-11,19,25H,8-9,12H2,(H,26,31)(H,27,30)
InChIKeyQAGFTWOLZDRTTR-UHFFFAOYSA-N
XLogP1.51
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide (CID 167518016) is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide is O=C(NC1CNCCNC1=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide?
The InChIKey is QAGFTWOLZDRTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c23-14-6-4-13(5-7-14)18-11-17(20(30)27-19-12-25-8-9-26-21(19)31)22(32)29(28-18)16-3-1-2-15(24)10-16/h1-7,10-11,19,25H,8-9,12H2,(H,26,31)(H,27,30).
What are the key properties of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide?
6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide has a molecular weight of 455.88 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-(5-oxo-1,4-diazepan-6-yl)pyridazine-4-carboxamide is sourced from PubChem (CID 167518016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).