2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid

C22H24ClN3O3 — CID 66654274

IUPAC2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid
SMILESCCC(Cl)C(C(=O)O)(C1=Nc2ccccc2Oc2ccccc21)C1CNCCN1
InChIInChI=1S/C22H24ClN3O3/c1-2-18(23)22(21(27)28,19-13-24-11-12-25-19)20-14-7-3-5-9-16(14)29-17-10-6-4-8-15(17)26-20/h3-10,18-19,24-25H,2,11-13H2,1H3,(H,27,28)
InChIKeyDDYVXIIQDYIEMO-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.56
Rot. Bonds5

About 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid

2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid (PubChem CID 66654274) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid.

Molecular Properties

Compound Name2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid
PubChem CID66654274
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid
SMILESCCC(Cl)C(C(=O)O)(C1=Nc2ccccc2Oc2ccccc21)C1CNCCN1
InChIInChI=1S/C22H24ClN3O3/c1-2-18(23)22(21(27)28,19-13-24-11-12-25-19)20-14-7-3-5-9-16(14)29-17-10-6-4-8-15(17)26-20/h3-10,18-19,24-25H,2,11-13H2,1H3,(H,27,28)
InChIKeyDDYVXIIQDYIEMO-UHFFFAOYSA-N
XLogP3.56
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid?
The IUPAC name of 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid (CID 66654274) is 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid.
What is the SMILES notation for 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid?
The canonical SMILES for 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid is CCC(Cl)C(C(=O)O)(C1=Nc2ccccc2Oc2ccccc21)C1CNCCN1.
What is the InChIKey of 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid?
The InChIKey is DDYVXIIQDYIEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-2-18(23)22(21(27)28,19-13-24-11-12-25-19)20-14-7-3-5-9-16(14)29-17-10-6-4-8-15(17)26-20/h3-10,18-19,24-25H,2,11-13H2,1H3,(H,27,28).
What are the key properties of 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid?
2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid has a molecular weight of 413.91 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b][1,4]benzoxazepin-6-yl-3-chloro-2-piperazin-2-ylpentanoic acid is sourced from PubChem (CID 66654274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).