5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride

C30H25ClN4O3 — CID 121330688

IUPAC5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
SMILESCl.O=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(O)c3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O3.ClH/c35-24-6-3-4-20(18-24)8-15-27-31-16-17-33(27)22-10-12-23(13-11-22)34-26-14-9-21-5-1-2-7-25(21)30(26)32-28(36)19-29(34)37;/h1-7,9-14,16-18,35H,8,15,19H2,(H,32,36);1H
InChIKeyHIVGXKZRMWJUDV-UHFFFAOYSA-N
MW525.01 g/mol
LogP5.95
Rot. Bonds5

About 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride

5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride (PubChem CID 121330688) has the molecular formula C30H25ClN4O3 and a molecular weight of 525.01 g/mol. Its IUPAC name is 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
PubChem CID121330688
Molecular FormulaC30H25ClN4O3
Molecular Weight525.01 g/mol
Exact Mass524.16
IUPAC Name5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride
SMILESCl.O=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(O)c3)cc2)c2ccc3ccccc3c2N1
InChIInChI=1S/C30H24N4O3.ClH/c35-24-6-3-4-20(18-24)8-15-27-31-16-17-33(27)22-10-12-23(13-11-22)34-26-14-9-21-5-1-2-7-25(21)30(26)32-28(36)19-29(34)37;/h1-7,9-14,16-18,35H,8,15,19H2,(H,32,36);1H
InChIKeyHIVGXKZRMWJUDV-UHFFFAOYSA-N
XLogP5.95
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
The IUPAC name of 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride (CID 121330688) is 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride is Cl.O=C1CC(=O)N(c2ccc(-n3ccnc3CCc3cccc(O)c3)cc2)c2ccc3ccccc3c2N1.
What is the InChIKey of 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
The InChIKey is HIVGXKZRMWJUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3.ClH/c35-24-6-3-4-20(18-24)8-15-27-31-16-17-33(27)22-10-12-23(13-11-22)34-26-14-9-21-5-1-2-7-25(21)30(26)32-28(36)19-29(34)37;/h1-7,9-14,16-18,35H,8,15,19H2,(H,32,36);1H.
What are the key properties of 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride?
5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride has a molecular weight of 525.01 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-(3-hydroxyphenyl)ethyl]imidazol-1-yl]phenyl]-1H-benzo[g][1,5]benzodiazepine-2,4-dione;hydrochloride is sourced from PubChem (CID 121330688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).