6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine

C19H20N4O — CID 67943518

IUPAC6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine
SMILESC=CCN1CCN(C2=Nc3ccncc3Oc3ccccc32)CC1
InChIInChI=1S/C19H20N4O/c1-2-9-22-10-12-23(13-11-22)19-15-5-3-4-6-17(15)24-18-14-20-8-7-16(18)21-19/h2-8,14H,1,9-13H2
InChIKeyABUCCPLUNWJIJB-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.07
Rot. Bonds2

About 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine

6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine (PubChem CID 67943518) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine.

Molecular Properties

Compound Name6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine
PubChem CID67943518
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine
SMILESC=CCN1CCN(C2=Nc3ccncc3Oc3ccccc32)CC1
InChIInChI=1S/C19H20N4O/c1-2-9-22-10-12-23(13-11-22)19-15-5-3-4-6-17(15)24-18-14-20-8-7-16(18)21-19/h2-8,14H,1,9-13H2
InChIKeyABUCCPLUNWJIJB-UHFFFAOYSA-N
XLogP3.07
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine?
The IUPAC name of 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine (CID 67943518) is 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine.
What is the SMILES notation for 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine?
The canonical SMILES for 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine is C=CCN1CCN(C2=Nc3ccncc3Oc3ccccc32)CC1.
What is the InChIKey of 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine?
The InChIKey is ABUCCPLUNWJIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-2-9-22-10-12-23(13-11-22)19-15-5-3-4-6-17(15)24-18-14-20-8-7-16(18)21-19/h2-8,14H,1,9-13H2.
What are the key properties of 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine?
6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine has a molecular weight of 320.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-prop-2-enylpiperazin-1-yl)pyrido[3,4-b][1,4]benzoxazepine is sourced from PubChem (CID 67943518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).