5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione

C23H20N6O2 — CID 159605422

IUPAC5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione
SMILESCCc1nnnn1-c1ncc(N2C(=O)CC(=O)Cc3c2ccc2ccccc32)cc1C
InChIInChI=1S/C23H20N6O2/c1-3-21-25-26-27-29(21)23-14(2)10-16(13-24-23)28-20-9-8-15-6-4-5-7-18(15)19(20)11-17(30)12-22(28)31/h4-10,13H,3,11-12H2,1-2H3
InChIKeyMMADKQGKPPGSQD-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.26
Rot. Bonds3

About 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione

5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione (PubChem CID 159605422) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione.

Molecular Properties

Compound Name5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione
PubChem CID159605422
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione
SMILESCCc1nnnn1-c1ncc(N2C(=O)CC(=O)Cc3c2ccc2ccccc32)cc1C
InChIInChI=1S/C23H20N6O2/c1-3-21-25-26-27-29(21)23-14(2)10-16(13-24-23)28-20-9-8-15-6-4-5-7-18(15)19(20)11-17(30)12-22(28)31/h4-10,13H,3,11-12H2,1-2H3
InChIKeyMMADKQGKPPGSQD-UHFFFAOYSA-N
XLogP3.26
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione?
The IUPAC name of 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione (CID 159605422) is 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione.
What is the SMILES notation for 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione?
The canonical SMILES for 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione is CCc1nnnn1-c1ncc(N2C(=O)CC(=O)Cc3c2ccc2ccccc32)cc1C.
What is the InChIKey of 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione?
The InChIKey is MMADKQGKPPGSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-3-21-25-26-27-29(21)23-14(2)10-16(13-24-23)28-20-9-8-15-6-4-5-7-18(15)19(20)11-17(30)12-22(28)31/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione?
5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione has a molecular weight of 412.45 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-ethyltetrazol-1-yl)-5-methyl-3-pyridinyl]-1H-benzo[g][1]benzazepine-2,4-dione is sourced from PubChem (CID 159605422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).