4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C16H21N7O — CID 53383703

IUPAC4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCCNCC1)C(=O)N2
InChIInChI=1S/C16H21N7O/c1-10-8-12-13(9-11(10)2)23-15(19-20-21-23)14(16(24)18-12)22-6-3-4-17-5-7-22/h8-9,14,17H,3-7H2,1-2H3,(H,18,24)
InChIKeyIODQRDMHSHHKQG-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.57
Rot. Bonds1

About 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383703) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383703
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCCNCC1)C(=O)N2
InChIInChI=1S/C16H21N7O/c1-10-8-12-13(9-11(10)2)23-15(19-20-21-23)14(16(24)18-12)22-6-3-4-17-5-7-22/h8-9,14,17H,3-7H2,1-2H3,(H,18,24)
InChIKeyIODQRDMHSHHKQG-UHFFFAOYSA-N
XLogP0.57
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one with MolForge

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Related Compounds

N-{[1-(3,4-Dimethylphenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-2,2-dimethylpropanamide
CID 16030168
3-(1-benzyltetrazol-5-yl)-6,7-dimethyl-1H-quinoxalin-2-one
CID 136153815
N-{[1-(3,4-dimethylphenyl)-1H-1,2,3,4-tetraazol-5-yl]methyl}-2-methylpropanamide
CID 7216944
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-(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
6,7-dimethyl-3-(1-pentyltetrazol-5-yl)-1H-quinoxalin-2-one
CID 136153821
4-[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383687
4-[4-(4-Methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383690

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383703) is 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1cc2c(cc1C)-n1nnnc1C(N1CCCNCC1)C(=O)N2.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is IODQRDMHSHHKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-10-8-12-13(9-11(10)2)23-15(19-20-21-23)14(16(24)18-12)22-6-3-4-17-5-7-22/h8-9,14,17H,3-7H2,1-2H3,(H,18,24).
What are the key properties of 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 327.39 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-8,9-dimethyl-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).