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

C19H20N6O — CID 53383701

IUPAC4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N(C)Cc1ccccc1)C(=O)N2
InChIInChI=1S/C19H20N6O/c1-12-9-15-16(10-13(12)2)25-18(21-22-23-25)17(19(26)20-15)24(3)11-14-7-5-4-6-8-14/h4-10,17H,11H2,1-3H3,(H,20,26)
InChIKeyCKBUPLOJPWAACI-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.40
Rot. Bonds3

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

4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383701) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383701
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N(C)Cc1ccccc1)C(=O)N2
InChIInChI=1S/C19H20N6O/c1-12-9-15-16(10-13(12)2)25-18(21-22-23-25)17(19(26)20-15)24(3)11-14-7-5-4-6-8-14/h4-10,17H,11H2,1-3H3,(H,20,26)
InChIKeyCKBUPLOJPWAACI-UHFFFAOYSA-N
XLogP2.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383701) is 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1cc2c(cc1C)-n1nnnc1C(N(C)Cc1ccccc1)C(=O)N2.
What is the InChIKey of 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is CKBUPLOJPWAACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-12-9-15-16(10-13(12)2)25-18(21-22-23-25)17(19(26)20-15)24(3)11-14-7-5-4-6-8-14/h4-10,17H,11H2,1-3H3,(H,20,26).
What are the key properties of 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 348.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).