(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine

C24H17N3O — CID 134309455

IUPAC(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(-c3ccco3)ncn1-2
InChIInChI=1S/C24H17N3O/c1-3-17-11-12-20-19(14-17)22(18-8-5-4-6-9-18)26-16(2)24-23(25-15-27(20)24)21-10-7-13-28-21/h1,4-16H,2H3/t16-/m1/s1
InChIKeyZJCTXHICXIRMBB-MRXNPFEDSA-N
MW363.42 g/mol
LogP5.03
Rot. Bonds2

About (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine

(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309455) has the molecular formula C24H17N3O and a molecular weight of 363.42 g/mol. Its IUPAC name is (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309455
Molecular FormulaC24H17N3O
Molecular Weight363.42 g/mol
Exact Mass363.14
IUPAC Name(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(-c3ccco3)ncn1-2
InChIInChI=1S/C24H17N3O/c1-3-17-11-12-20-19(14-17)22(18-8-5-4-6-9-18)26-16(2)24-23(25-15-27(20)24)21-10-7-13-28-21/h1,4-16H,2H3/t16-/m1/s1
InChIKeyZJCTXHICXIRMBB-MRXNPFEDSA-N
XLogP5.03
TPSA43.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309455) is (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](C)c1c(-c3ccco3)ncn1-2.
What is the InChIKey of (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is ZJCTXHICXIRMBB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H17N3O/c1-3-17-11-12-20-19(14-17)22(18-8-5-4-6-9-18)26-16(2)24-23(25-15-27(20)24)21-10-7-13-28-21/h1,4-16H,2H3/t16-/m1/s1.
What are the key properties of (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine?
(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 363.42 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).