10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

C26H34ClN3O — CID 18940416

IUPAC10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCCCCCCCCCN1CCN(C2=Nc3ccccc3Oc3c(Cl)cccc32)CC1
InChIInChI=1S/C26H34ClN3O/c1-2-3-4-5-6-7-10-16-29-17-19-30(20-18-29)26-21-12-11-13-22(27)25(21)31-24-15-9-8-14-23(24)28-26/h8-9,11-15H,2-7,10,16-20H2,1H3
InChIKeyZHVINMGXTOSFFC-UHFFFAOYSA-N
MW440.03 g/mol
LogP6.89
Rot. Bonds8

About 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine

10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (PubChem CID 18940416) has the molecular formula C26H34ClN3O and a molecular weight of 440.03 g/mol. Its IUPAC name is 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
PubChem CID18940416
Molecular FormulaC26H34ClN3O
Molecular Weight440.03 g/mol
Exact Mass439.24
IUPAC Name10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
SMILESCCCCCCCCCN1CCN(C2=Nc3ccccc3Oc3c(Cl)cccc32)CC1
InChIInChI=1S/C26H34ClN3O/c1-2-3-4-5-6-7-10-16-29-17-19-30(20-18-29)26-21-12-11-13-22(27)25(21)31-24-15-9-8-14-23(24)28-26/h8-9,11-15H,2-7,10,16-20H2,1H3
InChIKeyZHVINMGXTOSFFC-UHFFFAOYSA-N
XLogP6.89
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine (CID 18940416) is 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is CCCCCCCCCN1CCN(C2=Nc3ccccc3Oc3c(Cl)cccc32)CC1.
What is the InChIKey of 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
The InChIKey is ZHVINMGXTOSFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O/c1-2-3-4-5-6-7-10-16-29-17-19-30(20-18-29)26-21-12-11-13-22(27)25(21)31-24-15-9-8-14-23(24)28-26/h8-9,11-15H,2-7,10,16-20H2,1H3.
What are the key properties of 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine?
10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine has a molecular weight of 440.03 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-6-(4-nonylpiperazin-1-yl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 18940416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).