5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C28H22N6O2 — CID 90467462

IUPAC5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3nnnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C28H22N6O2/c35-26-18-27(36)33(24-16-11-20-8-4-5-9-23(20)28(24)29-26)21-12-14-22(15-13-21)34-25(30-31-32-34)17-10-19-6-2-1-3-7-19/h1-9,11-16H,10,17-18H2,(H,29,35)
InChIKeyLJAZWAVMCOOFLM-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.61
Rot. Bonds5

About 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 90467462) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID90467462
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3nnnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C28H22N6O2/c35-26-18-27(36)33(24-16-11-20-8-4-5-9-23(20)28(24)29-26)21-12-14-22(15-13-21)34-25(30-31-32-34)17-10-19-6-2-1-3-7-19/h1-9,11-16H,10,17-18H2,(H,29,35)
InChIKeyLJAZWAVMCOOFLM-UHFFFAOYSA-N
XLogP4.61
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[1-(1-naphthyl)tetrazol-5-yl]-N-(2-nitrophenyl)propanamide
CID 5275112
(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-3-benzo[g]quinoxalinone
CID 136153828
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
3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-6,7-dimethyl-1H-quinoxalin-2-one
CID 136153818
(2Z)-2-(1-amyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
CID 136153825
(2Z)-2-(1-benzyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
CID 136153827
US9873683, Example 21
CID 86763274
US9873683, Example 2
CID 90467334
5-[4-[5-[2-(Pyridin-3-yl)ethyl]-1H-tetrazol-1-yl]phenyl]-1H-naphtho[1,2-b][1,4]diazepine-2,4(3H,5H)-dione
CID 90467335

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 90467462) is 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(-n3nnnc3CCc3ccccc3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is LJAZWAVMCOOFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/c35-26-18-27(36)33(24-16-11-20-8-4-5-9-23(20)28(24)29-26)21-12-14-22(15-13-21)34-25(30-31-32-34)17-10-19-6-2-1-3-7-19/h1-9,11-16H,10,17-18H2,(H,29,35).
What are the key properties of 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 474.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(2-phenylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 90467462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).