8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine

C17H17ClN4O — CID 11724078

IUPAC8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3cccnc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C17H17ClN4O/c1-21-7-9-22(10-8-21)16-13-11-12(18)4-5-15(13)23-17-14(20-16)3-2-6-19-17/h2-6,11H,7-10H2,1H3
InChIKeyCMKNDZODKSREHV-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.17
Rot. Bonds

About 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine

8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine (PubChem CID 11724078) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine.

Molecular Properties

Compound Name8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine
PubChem CID11724078
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3cccnc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C17H17ClN4O/c1-21-7-9-22(10-8-21)16-13-11-12(18)4-5-15(13)23-17-14(20-16)3-2-6-19-17/h2-6,11H,7-10H2,1H3
InChIKeyCMKNDZODKSREHV-UHFFFAOYSA-N
XLogP3.17
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine?
The IUPAC name of 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine (CID 11724078) is 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine.
What is the SMILES notation for 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine?
The canonical SMILES for 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine is CN1CCN(C2=Nc3cccnc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine?
The InChIKey is CMKNDZODKSREHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-21-7-9-22(10-8-21)16-13-11-12(18)4-5-15(13)23-17-14(20-16)3-2-6-19-17/h2-6,11H,7-10H2,1H3.
What are the key properties of 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine?
8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine has a molecular weight of 328.80 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,4]benzoxazepine is sourced from PubChem (CID 11724078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).