5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine

C23H21ClN4O — CID 57326583

IUPAC5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1cccnc1O2
InChIInChI=1S/C23H21ClN4O/c24-18-8-9-21-20(15-18)26-22(19-7-4-10-25-23(19)29-21)28-13-11-27(12-14-28)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2
InChIKeyRGWQQGRBCBEASR-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.74
Rot. Bonds2

About 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine

5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine (PubChem CID 57326583) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine
PubChem CID57326583
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1cccnc1O2
InChIInChI=1S/C23H21ClN4O/c24-18-8-9-21-20(15-18)26-22(19-7-4-10-25-23(19)29-21)28-13-11-27(12-14-28)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2
InChIKeyRGWQQGRBCBEASR-UHFFFAOYSA-N
XLogP4.74
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine?
The IUPAC name of 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine (CID 57326583) is 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine is Clc1ccc2c(c1)N=C(N1CCN(Cc3ccccc3)CC1)c1cccnc1O2.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine?
The InChIKey is RGWQQGRBCBEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c24-18-8-9-21-20(15-18)26-22(19-7-4-10-25-23(19)29-21)28-13-11-27(12-14-28)16-17-5-2-1-3-6-17/h1-10,15H,11-14,16H2.
What are the key properties of 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine?
5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine has a molecular weight of 404.90 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-8-chloropyrido[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 57326583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).