7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C29H32N4O7 — CID 18465624

About 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 18465624) has the molecular formula C29H32N4O7 and a molecular weight of 548.60 g/mol. Its IUPAC name is 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 18465624
• Molecular Formula: C29H32N4O7
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: O=C1CC(NC(=O)C2CCCN3C(=O)CCC(NC(=O)c4ccccc4)C(=O)N23)C(OCCc2ccccc2)O1
• InChI: InChI=1S/C29H32N4O7/c34-24-14-13-21(30-26(36)20-10-5-2-6-11-20)28(38)33-23(12-7-16-32(24)33)27(37)31-22-18-25(35)40-29(22)39-17-15-19-8-3-1-4-9-19/h1-6,8-11,21-23,29H,7,12-18H2,(H,30,36)(H,31,37)
• InChIKey: ZLRKICGWJIBMEY-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 18465624) is 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is O=C1CC(NC(=O)C2CCCN3C(=O)CCC(NC(=O)c4ccccc4)C(=O)N23)C(OCCc2ccccc2)O1.

What is the InChIKey of 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is ZLRKICGWJIBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O7/c34-24-14-13-21(30-26(36)20-10-5-2-6-11-20)28(38)33-23(12-7-16-32(24)33)27(37)31-22-18-25(35)40-29(22)39-17-15-19-8-3-1-4-9-19/h1-6,8-11,21-23,29H,7,12-18H2,(H,30,36)(H,31,37).

What are the key properties of 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzamido-6,10-dioxo-N-[5-oxo-2-(2-phenylethoxy)oxolan-3-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 18465624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).