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

C20H21N7O — CID 53383690

IUPAC4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1ccc(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)cc1
InChIInChI=1S/C20H21N7O/c1-14-6-8-15(9-7-14)25-10-12-26(13-11-25)18-19-22-23-24-27(19)17-5-3-2-4-16(17)21-20(18)28/h2-9,18H,10-13H2,1H3,(H,21,28)
InChIKeyLWROVJNCCJWXNT-UHFFFAOYSA-N
MW375.44 g/mol
LogP1.79
Rot. Bonds2

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

4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (PubChem CID 53383690) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
PubChem CID53383690
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC Name4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
SMILESCc1ccc(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)cc1
InChIInChI=1S/C20H21N7O/c1-14-6-8-15(9-7-14)25-10-12-26(13-11-25)18-19-22-23-24-27(19)17-5-3-2-4-16(17)21-20(18)28/h2-9,18H,10-13H2,1H3,(H,21,28)
InChIKeyLWROVJNCCJWXNT-UHFFFAOYSA-N
XLogP1.79
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-cyclopentyl-1,3-dimethyl-6-[5-(4-methyl-1,4-diazepane-1-carbonyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3H-quinoxalin-2-one
CID 146322280
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
4-[2-[1-(4-Methylphenyl)tetrazol-5-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2615621
3-{(3,4-Dihydro-2H-quinolin-1-yl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-6-methyl-1H-quinolin-2-one
CID 3182522
2-(4-anilino-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl)-N-benzyl-N-propan-2-ylacetamide
CID 52942901
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The IUPAC name of 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one (CID 53383690) is 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one.
What is the SMILES notation for 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The canonical SMILES for 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is Cc1ccc(N2CCN(C3C(=O)Nc4ccccc4-n4nnnc43)CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
The InChIKey is LWROVJNCCJWXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-14-6-8-15(9-7-14)25-10-12-26(13-11-25)18-19-22-23-24-27(19)17-5-3-2-4-16(17)21-20(18)28/h2-9,18H,10-13H2,1H3,(H,21,28).
What are the key properties of 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one?
4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one has a molecular weight of 375.44 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one is sourced from PubChem (CID 53383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).