2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one

C14H16N2O2 — CID 3528549

IUPAC2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
SMILESCC1CC2=C(C(=O)O1)C(C)Nc1ccccc1N2
InChIInChI=1S/C14H16N2O2/c1-8-7-12-13(14(17)18-8)9(2)15-10-5-3-4-6-11(10)16-12/h3-6,8-9,15-16H,7H2,1-2H3
InChIKeyMGSVAWXAVKWGOR-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.50
Rot. Bonds

About 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one

2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one (PubChem CID 3528549) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
PubChem CID3528549
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one
SMILESCC1CC2=C(C(=O)O1)C(C)Nc1ccccc1N2
InChIInChI=1S/C14H16N2O2/c1-8-7-12-13(14(17)18-8)9(2)15-10-5-3-4-6-11(10)16-12/h3-6,8-9,15-16H,7H2,1-2H3
InChIKeyMGSVAWXAVKWGOR-UHFFFAOYSA-N
XLogP2.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,5-dimethyl-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 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The IUPAC name of 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one (CID 3528549) is 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one.
What is the SMILES notation for 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The canonical SMILES for 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one is CC1CC2=C(C(=O)O1)C(C)Nc1ccccc1N2.
What is the InChIKey of 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
The InChIKey is MGSVAWXAVKWGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-8-7-12-13(14(17)18-8)9(2)15-10-5-3-4-6-11(10)16-12/h3-6,8-9,15-16H,7H2,1-2H3.
What are the key properties of 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one?
2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one has a molecular weight of 244.29 g/mol, XLogP of 2.50, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,5,6,11-tetrahydro-1H-pyrano[3,4-c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 3528549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).