3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C43H28F2N6O4 — CID 51035166

IUPAC3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C43H28F2N6O4/c1-3-26-14-16-34-30(20-26)38(28-10-5-7-12-32(28)44)46-22-36-40(48-24-50(34)36)42(52)54-18-9-19-55-43(53)41-37-23-47-39(29-11-6-8-13-33(29)45)31-21-27(4-2)15-17-35(31)51(37)25-49-41/h1-2,5-8,10-17,20-21,24-25H,9,18-19,22-23H2
InChIKeyFFFCKQVOEYOHEA-UHFFFAOYSA-N
MW730.73 g/mol
LogP6.40
Rot. Bonds8

About 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 51035166) has the molecular formula C43H28F2N6O4 and a molecular weight of 730.73 g/mol. Its IUPAC name is 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID51035166
Molecular FormulaC43H28F2N6O4
Molecular Weight730.73 g/mol
Exact Mass730.21
IUPAC Name3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C43H28F2N6O4/c1-3-26-14-16-34-30(20-26)38(28-10-5-7-12-32(28)44)46-22-36-40(48-24-50(34)36)42(52)54-18-9-19-55-43(53)41-37-23-47-39(29-11-6-8-13-33(29)45)31-21-27(4-2)15-17-35(31)51(37)25-49-41/h1-2,5-8,10-17,20-21,24-25H,9,18-19,22-23H2
InChIKeyFFFCKQVOEYOHEA-UHFFFAOYSA-N
XLogP6.40
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.73
LogP ≤ 56.40
H-Bond Donors ≤ 50
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 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 51035166) is 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1c(C(=O)OCCCOC(=O)c3ncn4c3CN=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2.
What is the InChIKey of 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is FFFCKQVOEYOHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28F2N6O4/c1-3-26-14-16-34-30(20-26)38(28-10-5-7-12-32(28)44)46-22-36-40(48-24-50(34)36)42(52)54-18-9-19-55-43(53)41-37-23-47-39(29-11-6-8-13-33(29)45)31-21-27(4-2)15-17-35(31)51(37)25-49-41/h1-2,5-8,10-17,20-21,24-25H,9,18-19,22-23H2.
What are the key properties of 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 730.73 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 51035166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).