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

C45H32F2N6O4 — CID 71618750

IUPAC3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (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)OCCCOC(=O)c3ncn4c3[C@H](C)N=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C45H32F2N6O4/c1-5-28-16-18-36-32(22-28)38(30-12-7-9-14-34(30)46)50-26(3)42-40(48-24-52(36)42)44(54)56-20-11-21-57-45(55)41-43-27(4)51-39(31-13-8-10-15-35(31)47)33-23-29(6-2)17-19-37(33)53(43)25-49-41/h1-2,7-10,12-19,22-27H,11,20-21H2,3-4H3/t26-,27-/m0/s1
InChIKeyMSVUJPMXBORQOD-SVBPBHIXSA-N
MW758.79 g/mol
LogP7.53
Rot. Bonds8

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

3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 71618750) has the molecular formula C45H32F2N6O4 and a molecular weight of 758.79 g/mol. Its IUPAC name is 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Name3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID71618750
Molecular FormulaC45H32F2N6O4
Molecular Weight758.79 g/mol
Exact Mass758.25
IUPAC Name3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (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)OCCCOC(=O)c3ncn4c3[C@H](C)N=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2
InChIInChI=1S/C45H32F2N6O4/c1-5-28-16-18-36-32(22-28)38(30-12-7-9-14-34(30)46)50-26(3)42-40(48-24-52(36)42)44(54)56-20-11-21-57-45(55)41-43-27(4)51-39(31-13-8-10-15-35(31)47)33-23-29(6-2)17-19-37(33)53(43)25-49-41/h1-2,7-10,12-19,22-27H,11,20-21H2,3-4H3/t26-,27-/m0/s1
InChIKeyMSVUJPMXBORQOD-SVBPBHIXSA-N
XLogP7.53
TPSA112.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.79
LogP ≤ 57.53
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-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 71618750) is 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (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)OCCCOC(=O)c3ncn4c3[C@H](C)N=C(c3ccccc3F)c3cc(C#C)ccc3-4)ncn1-2.
What is the InChIKey of 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is MSVUJPMXBORQOD-SVBPBHIXSA-N. The full InChI is InChI=1S/C45H32F2N6O4/c1-5-28-16-18-36-32(22-28)38(30-12-7-9-14-34(30)46)50-26(3)42-40(48-24-52(36)42)44(54)56-20-11-21-57-45(55)41-43-27(4)51-39(31-13-8-10-15-35(31)47)33-23-29(6-2)17-19-37(33)53(43)25-49-41/h1-2,7-10,12-19,22-27H,11,20-21H2,3-4H3/t26-,27-/m0/s1.
What are the key properties of 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 758.79 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl (4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 71618750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).