benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate

C23H25N7O3 — CID 53383698

IUPACbenzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(C(=O)OCc3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C23H25N7O3/c1-15-12-18-19(13-16(15)2)30-21(25-26-27-30)20(22(31)24-18)28-8-10-29(11-9-28)23(32)33-14-17-6-4-3-5-7-17/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,24,31)
InChIKeyLOOXSOJDMLCDEA-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.23
Rot. Bonds3

About benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate

benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (PubChem CID 53383698) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
PubChem CID53383698
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Namebenzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
SMILESCc1cc2c(cc1C)-n1nnnc1C(N1CCN(C(=O)OCc3ccccc3)CC1)C(=O)N2
InChIInChI=1S/C23H25N7O3/c1-15-12-18-19(13-16(15)2)30-21(25-26-27-30)20(22(31)24-18)28-8-10-29(11-9-28)23(32)33-14-17-6-4-3-5-7-17/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,24,31)
InChIKeyLOOXSOJDMLCDEA-UHFFFAOYSA-N
XLogP2.23
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383682
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
4-[4-(4-Methylphenyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383690
2-[4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 53383700
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383693
8,9-Dimethyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-5-one
CID 53383705
benzyl 7-[5-(trifluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57880413
benzyl 7-[5-(fluoromethyl)tetrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70960491
benzyl N-[[1-(3,4-dimethylphenyl)tetrazol-5-yl]methyl]carbamate
CID 41566601

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate (CID 53383698) is benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is Cc1cc2c(cc1C)-n1nnnc1C(N1CCN(C(=O)OCc3ccccc3)CC1)C(=O)N2.
What is the InChIKey of benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
The InChIKey is LOOXSOJDMLCDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-15-12-18-19(13-16(15)2)30-21(25-26-27-30)20(22(31)24-18)28-8-10-29(11-9-28)23(32)33-14-17-6-4-3-5-7-17/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,24,31).
What are the key properties of benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate?
benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(8,9-dimethyl-5-oxo-4,6-dihydrotetrazolo[1,5-a][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 53383698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).