3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine

C15H23N3O — CID 83853424

IUPAC3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1COc2ccc(N3CCNCC3)cc2CN1C
InChIInChI=1S/C15H23N3O/c1-12-11-19-15-4-3-14(9-13(15)10-17(12)2)18-7-5-16-6-8-18/h3-4,9,12,16H,5-8,10-11H2,1-2H3
InChIKeyWHAHDBGDHCKRDU-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.31
Rot. Bonds1

About 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine

3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 83853424) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID83853424
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1COc2ccc(N3CCNCC3)cc2CN1C
InChIInChI=1S/C15H23N3O/c1-12-11-19-15-4-3-14(9-13(15)10-17(12)2)18-7-5-16-6-8-18/h3-4,9,12,16H,5-8,10-11H2,1-2H3
InChIKeyWHAHDBGDHCKRDU-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-chromen-6-yl)piperazine
CID 15485010
1-(3,5-dihydro-2H-1,4-benzodioxepin-7-yl)piperazine
CID 20785253
4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 82231560
1-[2-(methoxymethyl)-2,3-dihydro-1-benzofuran-5-yl]piperazine
CID 20785291
5-(1,4-diazepan-1-yl)-2-methyl-3H-isoindol-1-one
CID 69363809
2,5-dimethyl-8-piperazin-1-yl-3,4-dihydro-2H-1,5-benzoxazepine
CID 82233102
2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one
CID 116995017
1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
1-(3-deuterio-3,4-dihydro-2H-chromen-7-yl)piperazine
CID 175818240
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 22326731
1-(7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 28707370
4-ethyl-2-phenyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 83523706

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 83853424) is 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine is CC1COc2ccc(N3CCNCC3)cc2CN1C.
What is the InChIKey of 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WHAHDBGDHCKRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-12-11-19-15-4-3-14(9-13(15)10-17(12)2)18-7-5-16-6-8-18/h3-4,9,12,16H,5-8,10-11H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine?
3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 261.37 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-piperazin-1-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 83853424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).