8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid

C43H34N6O5 — CID 87677950

IUPAC8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(O)(COCCO)C(=O)O)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1cncn1-2
InChIInChI=1S/C24H21N3O5.C19H13N3/c1-2-16-8-9-19-18(12-16)21(17-6-4-3-5-7-17)25-13-20-22(26-15-27(19)20)24(31,23(29)30)14-32-11-10-28;1-2-14-8-9-18-17(10-14)19(15-6-4-3-5-7-15)21-12-16-11-20-13-22(16)18/h1,3-9,12,15,28,31H,10-11,13-14H2,(H,29,30);1,3-11,13H,12H2
InChIKeyCOMFEMNSVMNXBF-UHFFFAOYSA-N
MW714.78 g/mol
LogP4.69
Rot. Bonds8

About 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid

8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid (PubChem CID 87677950) has the molecular formula C43H34N6O5 and a molecular weight of 714.78 g/mol. Its IUPAC name is 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid.

Molecular Properties

Compound Name8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid
PubChem CID87677950
Molecular FormulaC43H34N6O5
Molecular Weight714.78 g/mol
Exact Mass714.26
IUPAC Name8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(O)(COCCO)C(=O)O)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1cncn1-2
InChIInChI=1S/C24H21N3O5.C19H13N3/c1-2-16-8-9-19-18(12-16)21(17-6-4-3-5-7-17)25-13-20-22(26-15-27(19)20)24(31,23(29)30)14-32-11-10-28;1-2-14-8-9-18-17(10-14)19(15-6-4-3-5-7-15)21-12-16-11-20-13-22(16)18/h1,3-9,12,15,28,31H,10-11,13-14H2,(H,29,30);1,3-11,13H,12H2
InChIKeyCOMFEMNSVMNXBF-UHFFFAOYSA-N
XLogP4.69
TPSA147.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.78
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid?
The IUPAC name of 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid (CID 87677950) is 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid.
What is the SMILES notation for 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid?
The canonical SMILES for 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(O)(COCCO)C(=O)O)ncn1-2.C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1cncn1-2.
What is the InChIKey of 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid?
The InChIKey is COMFEMNSVMNXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5.C19H13N3/c1-2-16-8-9-19-18(12-16)21(17-6-4-3-5-7-17)25-13-20-22(26-15-27(19)20)24(31,23(29)30)14-32-11-10-28;1-2-14-8-9-18-17(10-14)19(15-6-4-3-5-7-15)21-12-16-11-20-13-22(16)18/h1,3-9,12,15,28,31H,10-11,13-14H2,(H,29,30);1,3-11,13H,12H2.
What are the key properties of 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid?
8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid has a molecular weight of 714.78 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine;2-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-2-hydroxy-3-(2-hydroxyethoxy)propanoic acid is sourced from PubChem (CID 87677950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).