dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate

C23H32ClN3O4 — CID 44655591

About dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate

dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate (PubChem CID 44655591) has the molecular formula C23H32ClN3O4 and a molecular weight of 449.98 g/mol. Its IUPAC name is dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate.

Molecular Properties

• Compound Name: dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate
• PubChem CID: 44655591
• Molecular Formula: C23H32ClN3O4
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.21
• IUPAC Name: dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate
• SMILES: CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](C)C)c1ccccc1CC2.O.[Cl-]
• InChI: InChI=1S/C23H29N3O3.ClH.H2O/c1-16(2)29-23(28)24-19-12-11-18-10-9-17-7-5-6-8-20(17)26(21(18)15-19)22(27)13-14-25(3)4;;/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,24,28);1H;1H2
• InChIKey: RPMLZRQTFMOWOJ-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 94.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate?

The IUPAC name of dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate (CID 44655591) is dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate.

What is the SMILES notation for dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate?

The canonical SMILES for dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate is CC(C)OC(=O)Nc1ccc2c(c1)N(C(=O)CC[NH+](C)C)c1ccccc1CC2.O.[Cl-].

What is the InChIKey of dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate?

The InChIKey is RPMLZRQTFMOWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3.ClH.H2O/c1-16(2)29-23(28)24-19-12-11-18-10-9-17-7-5-6-8-20(17)26(21(18)15-19)22(27)13-14-25(3)4;;/h5-8,11-12,15-16H,9-10,13-14H2,1-4H3,(H,24,28);1H;1H2.

What are the key properties of dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate?

dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate has a molecular weight of 449.98 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-oxo-3-[2-(propan-2-yloxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propyl]azanium;chloride;hydrate is sourced from PubChem (CID 44655591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).