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

C27H20N6O3 — CID 90467334

IUPAC5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3nnnc3Cc3ccccc3O)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C27H20N6O3/c34-23-8-4-2-6-18(23)15-24-29-30-31-33(24)20-12-10-19(11-13-20)32-22-14-9-17-5-1-3-7-21(17)27(22)28-25(35)16-26(32)36/h1-14,34H,15-16H2,(H,28,35)
InChIKeyMHKKZDVAWQNASP-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.12
Rot. Bonds4

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

5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (PubChem CID 90467334) has the molecular formula C27H20N6O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.

Molecular Properties

Compound Name5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
PubChem CID90467334
Molecular FormulaC27H20N6O3
Molecular Weight476.50 g/mol
Exact Mass476.16
IUPAC Name5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione
SMILESO=C1CC(=O)N(c2ccc(-n3nnnc3Cc3ccccc3O)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C27H20N6O3/c34-23-8-4-2-6-18(23)15-24-29-30-31-33(24)20-12-10-19(11-13-20)32-22-14-9-17-5-1-3-7-21(17)27(22)28-25(35)16-26(32)36/h1-14,34H,15-16H2,(H,28,35)
InChIKeyMHKKZDVAWQNASP-UHFFFAOYSA-N
XLogP4.12
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
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-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The IUPAC name of 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione (CID 90467334) is 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione.
What is the SMILES notation for 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The canonical SMILES for 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is O=C1CC(=O)N(c2ccc(-n3nnnc3Cc3ccccc3O)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
The InChIKey is MHKKZDVAWQNASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3/c34-23-8-4-2-6-18(23)15-24-29-30-31-33(24)20-12-10-19(11-13-20)32-22-14-9-17-5-1-3-7-21(17)27(22)28-25(35)16-26(32)36/h1-14,34H,15-16H2,(H,28,35).
What are the key properties of 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione?
5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione has a molecular weight of 476.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[(2-hydroxyphenyl)methyl]tetrazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione is sourced from PubChem (CID 90467334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).