5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine

C18H20N2O — CID 18785556

IUPAC5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine
SMILESC1=CC2=c3ccccc3=CON(C3CCNCC3)C2C=C1
InChIInChI=1S/C18H20N2O/c1-2-6-16-14(5-1)13-21-20(15-9-11-19-12-10-15)18-8-4-3-7-17(16)18/h1-8,13,15,18-19H,9-12H2
InChIKeyMJXLMLYVVVBFEG-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.07
Rot. Bonds1

About 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine

5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine (PubChem CID 18785556) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine.

Molecular Properties

Compound Name5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine
PubChem CID18785556
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine
SMILESC1=CC2=c3ccccc3=CON(C3CCNCC3)C2C=C1
InChIInChI=1S/C18H20N2O/c1-2-6-16-14(5-1)13-21-20(15-9-11-19-12-10-15)18-8-4-3-7-17(16)18/h1-8,13,15,18-19H,9-12H2
InChIKeyMJXLMLYVVVBFEG-UHFFFAOYSA-N
XLogP1.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclohexa-1,5-dien-1-ylmethyl)-1-(3-methoxypropyl)piperidin-4-amine
CID 144922631

Frequently Asked Questions

What is the IUPAC name of 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine?
The IUPAC name of 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine (CID 18785556) is 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine.
What is the SMILES notation for 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine?
The canonical SMILES for 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine is C1=CC2=c3ccccc3=CON(C3CCNCC3)C2C=C1.
What is the InChIKey of 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine?
The InChIKey is MJXLMLYVVVBFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-6-16-14(5-1)13-21-20(15-9-11-19-12-10-15)18-8-4-3-7-17(16)18/h1-8,13,15,18-19H,9-12H2.
What are the key properties of 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine?
5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine has a molecular weight of 280.37 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-4-yl-4aH-benzo[d][2,3]benzoxazepine is sourced from PubChem (CID 18785556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).