6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide

C23H20ClFN4O3 — CID 167518051

IUPAC6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C23H20ClFN4O3/c24-15-9-7-14(8-10-15)20-13-18(21(30)27-19-6-1-2-11-26-22(19)31)23(32)29(28-20)17-5-3-4-16(25)12-17/h3-5,7-10,12-13,19H,1-2,6,11H2,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyGWQXFQUDCPWXJW-IBGZPJMESA-N
MW454.89 g/mol
LogP3.09
Rot. Bonds4

About 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide

6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide (PubChem CID 167518051) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide
PubChem CID167518051
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C23H20ClFN4O3/c24-15-9-7-14(8-10-15)20-13-18(21(30)27-19-6-1-2-11-26-22(19)31)23(32)29(28-20)17-5-3-4-16(25)12-17/h3-5,7-10,12-13,19H,1-2,6,11H2,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyGWQXFQUDCPWXJW-IBGZPJMESA-N
XLogP3.09
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide (CID 167518051) is 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide is O=C(N[C@H]1CCCCNC1=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-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide?
The InChIKey is GWQXFQUDCPWXJW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c24-15-9-7-14(8-10-15)20-13-18(21(30)27-19-6-1-2-11-26-22(19)31)23(32)29(28-20)17-5-3-4-16(25)12-17/h3-5,7-10,12-13,19H,1-2,6,11H2,(H,26,31)(H,27,30)/t19-/m0/s1.
What are the key properties of 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide?
6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide has a molecular weight of 454.89 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-(3-fluorophenyl)-3-oxo-N-[(3S)-2-oxoazepan-3-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 167518051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).