2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one

C20H20N2O2 — CID 3373332

IUPAC2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1
InChIInChI=1S/C20H20N2O2/c1-12-7-9-14(10-8-12)19-18-17(11-13(2)24-20(18)23)21-15-5-3-4-6-16(15)22-19/h3-10,13,19,21-22H,11H2,1-2H3
InChIKeyAEQTYHLWMVTNJH-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.16
Rot. Bonds1

About 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one

2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one (PubChem CID 3373332) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
PubChem CID3373332
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
SMILESCc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1
InChIInChI=1S/C20H20N2O2/c1-12-7-9-14(10-8-12)19-18-17(11-13(2)24-20(18)23)21-15-5-3-4-6-16(15)22-19/h3-10,13,19,21-22H,11H2,1-2H3
InChIKeyAEQTYHLWMVTNJH-UHFFFAOYSA-N
XLogP4.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-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 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one (CID 3373332) is 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one is Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1.
What is the InChIKey of 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The InChIKey is AEQTYHLWMVTNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-12-7-9-14(10-8-12)19-18-17(11-13(2)24-20(18)23)21-15-5-3-4-6-16(15)22-19/h3-10,13,19,21-22H,11H2,1-2H3.
What are the key properties of 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one has a molecular weight of 320.39 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylphenyl)-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 3373332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).