7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine

C22H28ClN3O — CID 22759916

IUPAC7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCN1CCN(CCN2CCOc3ccc(Cl)cc3C2c2ccccc2)CC1
InChIInChI=1S/C22H28ClN3O/c1-24-9-11-25(12-10-24)13-14-26-15-16-27-21-8-7-19(23)17-20(21)22(26)18-5-3-2-4-6-18/h2-8,17,22H,9-16H2,1H3
InChIKeyYTHWVWKOLYETDR-UHFFFAOYSA-N
MW385.94 g/mol
LogP3.37
Rot. Bonds4

About 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 22759916) has the molecular formula C22H28ClN3O and a molecular weight of 385.94 g/mol. Its IUPAC name is 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID22759916
Molecular FormulaC22H28ClN3O
Molecular Weight385.94 g/mol
Exact Mass385.19
IUPAC Name7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCN1CCN(CCN2CCOc3ccc(Cl)cc3C2c2ccccc2)CC1
InChIInChI=1S/C22H28ClN3O/c1-24-9-11-25(12-10-24)13-14-26-15-16-27-21-8-7-19(23)17-20(21)22(26)18-5-3-2-4-6-18/h2-8,17,22H,9-16H2,1H3
InChIKeyYTHWVWKOLYETDR-UHFFFAOYSA-N
XLogP3.37
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 22759916) is 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine is CN1CCN(CCN2CCOc3ccc(Cl)cc3C2c2ccccc2)CC1.
What is the InChIKey of 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is YTHWVWKOLYETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O/c1-24-9-11-25(12-10-24)13-14-26-15-16-27-21-8-7-19(23)17-20(21)22(26)18-5-3-2-4-6-18/h2-8,17,22H,9-16H2,1H3.
What are the key properties of 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 385.94 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 22759916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).