8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C20H22N6O — CID 53383702

IUPAC8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N(C)CCc1ccccc1)C(=O)N2
InChIInChI=1S/C20H22N6O/c1-13-11-16-17(12-14(13)2)26-19(22-23-24-26)18(20(27)21-16)25(3)10-9-15-7-5-4-6-8-15/h4-8,11-12,18H,9-10H2,1-3H3,(H,21,27)
InChIKeyUPPDYIKOVLQESW-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.45
Rot. Bonds4

About 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383702) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383702
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N(C)CCc1ccccc1)C(=O)N2
InChIInChI=1S/C20H22N6O/c1-13-11-16-17(12-14(13)2)26-19(22-23-24-26)18(20(27)21-16)25(3)10-9-15-7-5-4-6-8-15/h4-8,11-12,18H,9-10H2,1-3H3,(H,21,27)
InChIKeyUPPDYIKOVLQESW-UHFFFAOYSA-N
XLogP2.45
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-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 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383702) is 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1cc2c(cc1C)-n1nnnc1C(N(C)CCc1ccccc1)C(=O)N2.
What is the InChIKey of 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is UPPDYIKOVLQESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-11-16-17(12-14(13)2)26-19(22-23-24-26)18(20(27)21-16)25(3)10-9-15-7-5-4-6-8-15/h4-8,11-12,18H,9-10H2,1-3H3,(H,21,27).
What are the key properties of 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 362.44 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).