5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

C27H21N7O2 — CID 90467335

IUPAC5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3nnnc3CCc3cccnc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C27H21N7O2/c35-25-16-26(36)33(23-13-8-19-5-1-2-6-22(19)27(23)29-25)20-9-11-21(12-10-20)34-24(30-31-32-34)14-7-18-4-3-15-28-17-18/h1-6,8-13,15,17H,7,14,16H2,(H,29,35)
InChIKeyCGLMUUHFODGYRZ-UHFFFAOYSA-N
MW475.51 g/mol
LogP4.00
Rot. Bonds5

About 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione

5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 90467335) has the molecular formula C27H21N7O2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID90467335
Molecular FormulaC27H21N7O2
Molecular Weight475.51 g/mol
Exact Mass475.18
IUPAC Name5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3nnnc3CCc3cccnc3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C27H21N7O2/c35-25-16-26(36)33(23-13-8-19-5-1-2-6-22(19)27(23)29-25)20-9-11-21(12-10-20)34-24(30-31-32-34)14-7-18-4-3-15-28-17-18/h1-6,8-13,15,17H,7,14,16H2,(H,29,35)
InChIKeyCGLMUUHFODGYRZ-UHFFFAOYSA-N
XLogP4.00
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 90467335) is 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(-n3nnnc3CCc3cccnc3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is CGLMUUHFODGYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O2/c35-25-16-26(36)33(23-13-8-19-5-1-2-6-22(19)27(23)29-25)20-9-11-21(12-10-20)34-24(30-31-32-34)14-7-18-4-3-15-28-17-18/h1-6,8-13,15,17H,7,14,16H2,(H,29,35).
What are the key properties of 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 475.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(2-pyridin-3-ylethyl)tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 90467335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).