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

C18H17ClFN3O — CID 11846298

IUPAC3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1
InChIInChI=1S/C18H17ClFN3O/c1-22-6-8-23(9-7-22)18-14-11-13(20)3-5-16(14)24-17-4-2-12(19)10-15(17)21-18/h2-5,10-11H,6-9H2,1H3
InChIKeyLVISCEAMAYEIOJ-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.91
Rot. Bonds

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

3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 11846298) has the molecular formula C18H17ClFN3O and a molecular weight of 345.81 g/mol. Its IUPAC name is 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID11846298
Molecular FormulaC18H17ClFN3O
Molecular Weight345.81 g/mol
Exact Mass345.10
IUPAC Name3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1
InChIInChI=1S/C18H17ClFN3O/c1-22-6-8-23(9-7-22)18-14-11-13(20)3-5-16(14)24-17-4-2-12(19)10-15(17)21-18/h2-5,10-11H,6-9H2,1H3
InChIKeyLVISCEAMAYEIOJ-UHFFFAOYSA-N
XLogP3.91
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 11846298) is 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccc(F)cc32)CC1.
What is the InChIKey of 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is LVISCEAMAYEIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O/c1-22-6-8-23(9-7-22)18-14-11-13(20)3-5-16(14)24-17-4-2-12(19)10-15(17)21-18/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 345.81 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-fluoro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 11846298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).