10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

C20H23N3O2 — CID 67248253

IUPAC10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cc(OCCc3ccccc3)ccc2N1
InChIInChI=1S/C20H23N3O2/c24-20-12-16-14-21-9-10-23(16)19-13-17(6-7-18(19)22-20)25-11-8-15-4-2-1-3-5-15/h1-7,13,16,21H,8-12,14H2,(H,22,24)
InChIKeyCQMVUVJSXXDNAT-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.43
Rot. Bonds4

About 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one

10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (PubChem CID 67248253) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.

Molecular Properties

Compound Name10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
PubChem CID67248253
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one
SMILESO=C1CC2CNCCN2c2cc(OCCc3ccccc3)ccc2N1
InChIInChI=1S/C20H23N3O2/c24-20-12-16-14-21-9-10-23(16)19-13-17(6-7-18(19)22-20)25-11-8-15-4-2-1-3-5-15/h1-7,13,16,21H,8-12,14H2,(H,22,24)
InChIKeyCQMVUVJSXXDNAT-UHFFFAOYSA-N
XLogP2.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one 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 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The IUPAC name of 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one (CID 67248253) is 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one.
What is the SMILES notation for 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The canonical SMILES for 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is O=C1CC2CNCCN2c2cc(OCCc3ccccc3)ccc2N1.
What is the InChIKey of 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
The InChIKey is CQMVUVJSXXDNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-20-12-16-14-21-9-10-23(16)19-13-17(6-7-18(19)22-20)25-11-8-15-4-2-1-3-5-15/h1-7,13,16,21H,8-12,14H2,(H,22,24).
What are the key properties of 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one?
10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one has a molecular weight of 337.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-phenylethoxy)-2,3,4,4a,5,7-hexahydro-1H-pyrazino[1,2-a][1,5]benzodiazepin-6-one is sourced from PubChem (CID 67248253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).