4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

C21H23N7O — CID 53383683

IUPAC4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1ccc(C)c(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)c1
InChIInChI=1S/C21H23N7O/c1-14-7-8-15(2)18(13-14)26-9-11-27(12-10-26)19-20-23-24-25-28(20)17-6-4-3-5-16(17)22-21(19)29/h3-8,13,19H,9-12H2,1-2H3,(H,22,29)
InChIKeyACRCQSAOMOGZDE-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.09
Rot. Bonds2

About 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one

4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383683) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383683
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1ccc(C)c(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)c1
InChIInChI=1S/C21H23N7O/c1-14-7-8-15(2)18(13-14)26-9-11-27(12-10-26)19-20-23-24-25-28(20)17-6-4-3-5-16(17)22-21(19)29/h3-8,13,19H,9-12H2,1-2H3,(H,22,29)
InChIKeyACRCQSAOMOGZDE-UHFFFAOYSA-N
XLogP2.09
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2,5-dimethylphenyl)piperazin-1-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
3-[(1-Benzyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 648363
3-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(4-phenyl-piperazin-1-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 650853
3-[Azepan-1-yl-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-7-methyl-1H-quinolin-2-one
CID 655893
7-methyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 3182673
3-{[Benzyl-(1-cyclopentyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-7-methyl-1H-quinolin-2-one
CID 652476
4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383682
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383683) is 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1ccc(C)c(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)c1.
What is the InChIKey of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is ACRCQSAOMOGZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-14-7-8-15(2)18(13-14)26-9-11-27(12-10-26)19-20-23-24-25-28(20)17-6-4-3-5-16(17)22-21(19)29/h3-8,13,19H,9-12H2,1-2H3,(H,22,29).
What are the key properties of 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 389.46 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).