N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide

C29H32FN5O4 — CID 46000822

About N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide

N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide (PubChem CID 46000822) has the molecular formula C29H32FN5O4 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
• PubChem CID: 46000822
• Molecular Formula: C29H32FN5O4
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.24
• IUPAC Name: N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide
• SMILES: COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4cccc(F)c4)C4CC4)CC3)nn2)c(OC)c1
• InChI: InChI=1S/C29H32FN5O4/c1-38-23-9-10-24(26(18-23)39-2)25-11-12-27(32-31-25)33-13-4-14-34(16-15-33)28(36)19-35(22-7-8-22)29(37)20-5-3-6-21(30)17-20/h3,5-6,9-12,17-18,22H,4,7-8,13-16,19H2,1-2H3
• InChIKey: OBTVZBZNWIAFEB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide (CID 46000822) is N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

The canonical SMILES for N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(C(=O)c4cccc(F)c4)C4CC4)CC3)nn2)c(OC)c1.

What is the InChIKey of N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

The InChIKey is OBTVZBZNWIAFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4/c1-38-23-9-10-24(26(18-23)39-2)25-11-12-27(32-31-25)33-13-4-14-34(16-15-33)28(36)19-35(22-7-8-22)29(37)20-5-3-6-21(30)17-20/h3,5-6,9-12,17-18,22H,4,7-8,13-16,19H2,1-2H3.

What are the key properties of N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide?

N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide has a molecular weight of 533.60 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-fluorobenzamide is sourced from PubChem (CID 46000822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).