2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol

C20H23ClN4O3 — CID 57326586

IUPAC2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1
InChIInChI=1S/C20H23ClN4O3/c21-15-3-4-18-17(14-15)23-19(16-2-1-5-22-20(16)28-18)25-8-6-24(7-9-25)10-12-27-13-11-26/h1-5,14,26H,6-13H2
InChIKeyGTVOJGQRQIZKFZ-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.55
Rot. Bonds5

About 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol

2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol (PubChem CID 57326586) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol
PubChem CID57326586
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol
SMILESOCCOCCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1
InChIInChI=1S/C20H23ClN4O3/c21-15-3-4-18-17(14-15)23-19(16-2-1-5-22-20(16)28-18)25-8-6-24(7-9-25)10-12-27-13-11-26/h1-5,14,26H,6-13H2
InChIKeyGTVOJGQRQIZKFZ-UHFFFAOYSA-N
XLogP2.55
TPSA70.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol (CID 57326586) is 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol is OCCOCCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1.
What is the InChIKey of 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol?
The InChIKey is GTVOJGQRQIZKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c21-15-3-4-18-17(14-15)23-19(16-2-1-5-22-20(16)28-18)25-8-6-24(7-9-25)10-12-27-13-11-26/h1-5,14,26H,6-13H2.
What are the key properties of 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol?
2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol has a molecular weight of 402.88 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(8-chloropyrido[2,3-b][1,5]benzoxazepin-5-yl)piperazin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 57326586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).