3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C20H22ClN3O — CID 10269628

IUPAC3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCC(C)N1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H22ClN3O/c1-14(2)23-9-11-24(12-10-23)20-16-5-3-4-6-18(16)25-19-8-7-15(21)13-17(19)22-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHMRCFUPGLARKML-UHFFFAOYSA-N
MW355.87 g/mol
LogP4.55
Rot. Bonds1

About 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 10269628) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID10269628
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCC(C)N1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIInChI=1S/C20H22ClN3O/c1-14(2)23-9-11-24(12-10-23)20-16-5-3-4-6-18(16)25-19-8-7-15(21)13-17(19)22-20/h3-8,13-14H,9-12H2,1-2H3
InChIKeyHMRCFUPGLARKML-UHFFFAOYSA-N
XLogP4.55
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 10269628) is 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CC(C)N1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1.
What is the InChIKey of 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is HMRCFUPGLARKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-14(2)23-9-11-24(12-10-23)20-16-5-3-4-6-18(16)25-19-8-7-15(21)13-17(19)22-20/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 355.87 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(4-propan-2-ylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 10269628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).