8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine

C22H25ClN4O — CID 57326584

IUPAC8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2
InChIInChI=1S/C22H25ClN4O/c23-16-8-9-20-19(15-16)25-21(18-7-4-10-24-22(18)28-20)27-13-11-26(12-14-27)17-5-2-1-3-6-17/h4,7-10,15,17H,1-3,5-6,11-14H2
InChIKeyVJUWCGANMBDVKL-UHFFFAOYSA-N
MW396.92 g/mol
LogP4.87
Rot. Bonds1

About 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine

8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine (PubChem CID 57326584) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Name8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine
PubChem CID57326584
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine
SMILESClc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2
InChIInChI=1S/C22H25ClN4O/c23-16-8-9-20-19(15-16)25-21(18-7-4-10-24-22(18)28-20)27-13-11-26(12-14-27)17-5-2-1-3-6-17/h4,7-10,15,17H,1-3,5-6,11-14H2
InChIKeyVJUWCGANMBDVKL-UHFFFAOYSA-N
XLogP4.87
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
The IUPAC name of 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine (CID 57326584) is 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
The canonical SMILES for 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine is Clc1ccc2c(c1)N=C(N1CCN(C3CCCCC3)CC1)c1cccnc1O2.
What is the InChIKey of 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
The InChIKey is VJUWCGANMBDVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O/c23-16-8-9-20-19(15-16)25-21(18-7-4-10-24-22(18)28-20)27-13-11-26(12-14-27)17-5-2-1-3-6-17/h4,7-10,15,17H,1-3,5-6,11-14H2.
What are the key properties of 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine?
8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine has a molecular weight of 396.92 g/mol, XLogP of 4.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-cyclohexylpiperazin-1-yl)pyrido[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 57326584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).