2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine

C15H23N3O — CID 82233102

IUPAC2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCC1CCN(C)c2ccc(N3CCNCC3)cc2O1
InChIInChI=1S/C15H23N3O/c1-12-5-8-17(2)14-4-3-13(11-15(14)19-12)18-9-6-16-7-10-18/h3-4,11-12,16H,5-10H2,1-2H3
InChIKeyTWIXROGTVUUFHD-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.70
Rot. Bonds1

About 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine

2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine (PubChem CID 82233102) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine.

Molecular Properties

Compound Name2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine
PubChem CID82233102
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine
SMILESCC1CCN(C)c2ccc(N3CCNCC3)cc2O1
InChIInChI=1S/C15H23N3O/c1-12-5-8-17(2)14-4-3-13(11-15(14)19-12)18-9-6-16-7-10-18/h3-4,11-12,16H,5-10H2,1-2H3
InChIKeyTWIXROGTVUUFHD-UHFFFAOYSA-N
XLogP1.70
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine?
The IUPAC name of 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine (CID 82233102) is 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine.
What is the SMILES notation for 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine?
The canonical SMILES for 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine is CC1CCN(C)c2ccc(N3CCNCC3)cc2O1.
What is the InChIKey of 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine?
The InChIKey is TWIXROGTVUUFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-12-5-8-17(2)14-4-3-13(11-15(14)19-12)18-9-6-16-7-10-18/h3-4,11-12,16H,5-10H2,1-2H3.
What are the key properties of 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine?
2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine has a molecular weight of 261.37 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine is sourced from PubChem (CID 82233102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).