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

C23H16N4O — CID 134309456

IUPAC(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3ccco3)ncn1-2
InChIInChI=1S/C23H16N4O/c1-3-16-9-10-19-17(13-16)21(18-7-4-5-11-24-18)26-15(2)23-22(25-14-27(19)23)20-8-6-12-28-20/h1,4-15H,2H3/t15-/m1/s1
InChIKeyKVWJDJDTBNEBRH-OAHLLOKOSA-N
MW364.41 g/mol
LogP4.42
Rot. Bonds2

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

(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 134309456) has the molecular formula C23H16N4O and a molecular weight of 364.41 g/mol. Its IUPAC name is (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
PubChem CID134309456
Molecular FormulaC23H16N4O
Molecular Weight364.41 g/mol
Exact Mass364.13
IUPAC Name(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3ccco3)ncn1-2
InChIInChI=1S/C23H16N4O/c1-3-16-9-10-19-17(13-16)21(18-7-4-5-11-24-18)26-15(2)23-22(25-14-27(19)23)20-8-6-12-28-20/h1,4-15H,2H3/t15-/m1/s1
InChIKeyKVWJDJDTBNEBRH-OAHLLOKOSA-N
XLogP4.42
TPSA56.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The IUPAC name of (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 134309456) is (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.
What is the SMILES notation for (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The canonical SMILES for (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@H](C)c1c(-c3ccco3)ncn1-2.
What is the InChIKey of (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
The InChIKey is KVWJDJDTBNEBRH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H16N4O/c1-3-16-9-10-19-17(13-16)21(18-7-4-5-11-24-18)26-15(2)23-22(25-14-27(19)23)20-8-6-12-28-20/h1,4-15H,2H3/t15-/m1/s1.
What are the key properties of (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?
(4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 364.41 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-ethynyl-3-(furan-2-yl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 134309456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).