(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine

C19H22N2O — CID 67250237

IUPAC(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
SMILESCc1ccc(-c2ccc3c(c2)N2CCNC[C@@H]2CCO3)cc1
InChIInChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)16-6-7-19-18(12-16)21-10-9-20-13-17(21)8-11-22-19/h2-7,12,17,20H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyJRJNKTNLEWRDRU-KRWDZBQOSA-N
MW294.40 g/mol
LogP3.22
Rot. Bonds1

About (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine

(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine (PubChem CID 67250237) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine.

Molecular Properties

Compound Name(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
PubChem CID67250237
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine
SMILESCc1ccc(-c2ccc3c(c2)N2CCNC[C@@H]2CCO3)cc1
InChIInChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)16-6-7-19-18(12-16)21-10-9-20-13-17(21)8-11-22-19/h2-7,12,17,20H,8-11,13H2,1H3/t17-/m0/s1
InChIKeyJRJNKTNLEWRDRU-KRWDZBQOSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The IUPAC name of (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine (CID 67250237) is (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine.
What is the SMILES notation for (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The canonical SMILES for (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine is Cc1ccc(-c2ccc3c(c2)N2CCNC[C@@H]2CCO3)cc1.
What is the InChIKey of (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
The InChIKey is JRJNKTNLEWRDRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O/c1-14-2-4-15(5-3-14)16-6-7-19-18(12-16)21-10-9-20-13-17(21)8-11-22-19/h2-7,12,17,20H,8-11,13H2,1H3/t17-/m0/s1.
What are the key properties of (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine?
(4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine has a molecular weight of 294.40 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-10-(4-methylphenyl)-2,3,4,4a,5,6-hexahydro-1H-pyrazino[2,1-d][1,5]benzoxazepine is sourced from PubChem (CID 67250237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).