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

C47H36F2N6O4 — CID 71618751

IUPAC5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)OCCCCCOC(=O)c3ncn4c3[C@H](C)N=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C47H36F2N6O4/c1-5-30-18-20-38-34(24-30)40(32-14-8-10-16-36(32)48)52-28(3)44-42(50-26-54(38)44)46(56)58-22-12-7-13-23-59-47(57)43-45-29(4)53-41(33-15-9-11-17-37(33)49)35-25-31(6-2)19-21-39(35)55(45)27-51-43/h1-2,8-11,14-21,24-29H,7,12-13,22-23H2,3-4H3/t28-,29-/m0/s1
InChIKeyNHMWYEQQZKIZCT-VMPREFPWSA-N
MW786.84 g/mol
LogP8.31
Rot. Bonds10

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

5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71618751) has the molecular formula C47H36F2N6O4 and a molecular weight of 786.84 g/mol. Its IUPAC name is 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID71618751
Molecular FormulaC47H36F2N6O4
Molecular Weight786.84 g/mol
Exact Mass786.28
IUPAC Name5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)OCCCCCOC(=O)c3ncn4c3[C@H](C)N=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C47H36F2N6O4/c1-5-30-18-20-38-34(24-30)40(32-14-8-10-16-36(32)48)52-28(3)44-42(50-26-54(38)44)46(56)58-22-12-7-13-23-59-47(57)43-45-29(4)53-41(33-15-9-11-17-37(33)49)35-25-31(6-2)19-21-39(35)55(45)27-51-43/h1-2,8-11,14-21,24-29H,7,12-13,22-23H2,3-4H3/t28-,29-/m0/s1
InChIKeyNHMWYEQQZKIZCT-VMPREFPWSA-N
XLogP8.31
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.84
LogP ≤ 58.31
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 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71618751) is 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is C#Cc1ccc2c(c1)C(c1ccccc1F)=N[C@@H](C)c1c(C(=O)OCCCCCOC(=O)c3ncn4c3[C@H](C)N=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2.
What is the InChIKey of 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is NHMWYEQQZKIZCT-VMPREFPWSA-N. The full InChI is InChI=1S/C47H36F2N6O4/c1-5-30-18-20-38-34(24-30)40(32-14-8-10-16-36(32)48)52-28(3)44-42(50-26-54(38)44)46(56)58-22-12-7-13-23-59-47(57)43-45-29(4)53-41(33-15-9-11-17-37(33)49)35-25-31(6-2)19-21-39(35)55(45)27-51-43/h1-2,8-11,14-21,24-29H,7,12-13,22-23H2,3-4H3/t28-,29-/m0/s1.
What are the key properties of 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 786.84 g/mol, XLogP of 8.31, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypentyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71618751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).