4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C18H16N6O — CID 53383693

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCc2ccccc2C1
InChIInChI=1S/C18H16N6O/c25-18-16(23-10-9-12-5-1-2-6-13(12)11-23)17-20-21-22-24(17)15-8-4-3-7-14(15)19-18/h1-8,16H,9-11H2,(H,19,25)
InChIKeyIOLZEGMYDCSRIW-UHFFFAOYSA-N
MW332.37 g/mol
LogP1.71
Rot. Bonds1

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383693) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383693
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESO=C1Nc2ccccc2-n2nnnc2C1N1CCc2ccccc2C1
InChIInChI=1S/C18H16N6O/c25-18-16(23-10-9-12-5-1-2-6-13(12)11-23)17-20-21-22-24(17)15-8-4-3-7-14(15)19-18/h1-8,16H,9-11H2,(H,19,25)
InChIKeyIOLZEGMYDCSRIW-UHFFFAOYSA-N
XLogP1.71
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one with MolForge

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Related Compounds

4-cyclopropyl-1,3-dimethyl-6-[1-(4-methylphenyl)tetrazol-5-yl]-3H-quinoxalin-2-one
CID 146322295
4-cyclopentyl-1,3-dimethyl-6-[1-(4-methylphenyl)tetrazol-5-yl]-3H-quinoxalin-2-one
CID 146322296
Benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
CID 53383698
3-(1-benzyltetrazol-5-yl)-6,7-dimethyl-1H-quinoxalin-2-one
CID 136153815
4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383682
4-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383683
4-[4-[2-Nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383695
4-(Dibenzylamino)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383699
4-[Benzyl(methyl)amino]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383701
8,9-Dimethyl-4-[methyl(2-phenylethyl)amino]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383702
4-[4-(2-Fluorophenyl)piperazin-1-yl]-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383706
5-(4-Benzylpiperidin-1-yl)-5,7-dihydrotetrazolo[1,5-d][1,4]benzodiazepin-6-one
CID 136019539

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383693) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is O=C1Nc2ccccc2-n2nnnc2C1N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is IOLZEGMYDCSRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c25-18-16(23-10-9-12-5-1-2-6-13(12)11-23)17-20-21-22-24(17)15-8-4-3-7-14(15)19-18/h1-8,16H,9-11H2,(H,19,25).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 332.37 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).