4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine

C13H17N3O — CID 176764050

IUPAC4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine
SMILESc1ccc2c(c1)N=C(N1CCNCC1)CCO2
InChIInChI=1S/C13H17N3O/c1-2-4-12-11(3-1)15-13(5-10-17-12)16-8-6-14-7-9-16/h1-4,14H,5-10H2
InChIKeyZPBXTYBJTWUZOQ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.40
Rot. Bonds

About 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine

4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine (PubChem CID 176764050) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine.

Molecular Properties

Compound Name4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine
PubChem CID176764050
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine
SMILESc1ccc2c(c1)N=C(N1CCNCC1)CCO2
InChIInChI=1S/C13H17N3O/c1-2-4-12-11(3-1)15-13(5-10-17-12)16-8-6-14-7-9-16/h1-4,14H,5-10H2
InChIKeyZPBXTYBJTWUZOQ-UHFFFAOYSA-N
XLogP1.40
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine?
The IUPAC name of 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine (CID 176764050) is 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine.
What is the SMILES notation for 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine?
The canonical SMILES for 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine is c1ccc2c(c1)N=C(N1CCNCC1)CCO2.
What is the InChIKey of 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine?
The InChIKey is ZPBXTYBJTWUZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-4-12-11(3-1)15-13(5-10-17-12)16-8-6-14-7-9-16/h1-4,14H,5-10H2.
What are the key properties of 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine?
4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine has a molecular weight of 231.30 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine is sourced from PubChem (CID 176764050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).