2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

C30H34ClFN6O3 — CID 46002569

About 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide

2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 46002569) has the molecular formula C30H34ClFN6O3 and a molecular weight of 581.09 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 46002569
• Molecular Formula: C30H34ClFN6O3
• Molecular Weight: 581.09 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: O=C(CN(CCN1CCOCC1)C(=O)c1ccccc1Cl)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1
• InChI: InChI=1S/C30H34ClFN6O3/c31-26-5-2-1-4-25(26)30(40)38(15-14-35-18-20-41-21-19-35)22-29(39)37-13-3-12-36(16-17-37)28-11-10-27(33-34-28)23-6-8-24(32)9-7-23/h1-2,4-11H,3,12-22H2
• InChIKey: YZBQVMOUCQSDTM-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 82.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.09
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide (CID 46002569) is 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is O=C(CN(CCN1CCOCC1)C(=O)c1ccccc1Cl)N1CCCN(c2ccc(-c3ccc(F)cc3)nn2)CC1.

What is the InChIKey of 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is YZBQVMOUCQSDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN6O3/c31-26-5-2-1-4-25(26)30(40)38(15-14-35-18-20-41-21-19-35)22-29(39)37-13-3-12-36(16-17-37)28-11-10-27(33-34-28)23-6-8-24(32)9-7-23/h1-2,4-11H,3,12-22H2.

What are the key properties of 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide?

2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 581.09 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 46002569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).