ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

C24H24N4O — CID 177189609

IUPACethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESC#Cc1ccc2c(c1)C(c1ccccc1C)=N[C@@H](C)c1c(C(N)=O)ncn1-2.CC
InChIInChI=1S/C22H18N4O.C2H6/c1-4-15-9-10-18-17(11-15)19(16-8-6-5-7-13(16)2)25-14(3)21-20(22(23)27)24-12-26(18)21;1-2/h1,5-12,14H,2-3H3,(H2,23,27);1-2H3/t14-;/m0./s1
InChIKeyXGMXARUUKLZLJX-UQKRIMTDSA-N
MW384.48 g/mol
LogP4.20
Rot. Bonds2

About ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 177189609) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Nameethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
PubChem CID177189609
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nameethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESC#Cc1ccc2c(c1)C(c1ccccc1C)=N[C@@H](C)c1c(C(N)=O)ncn1-2.CC
InChIInChI=1S/C22H18N4O.C2H6/c1-4-15-9-10-18-17(11-15)19(16-8-6-5-7-13(16)2)25-14(3)21-20(22(23)27)24-12-26(18)21;1-2/h1,5-12,14H,2-3H3,(H2,23,27);1-2H3/t14-;/m0./s1
InChIKeyXGMXARUUKLZLJX-UQKRIMTDSA-N
XLogP4.20
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 177189609) is ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is C#Cc1ccc2c(c1)C(c1ccccc1C)=N[C@@H](C)c1c(C(N)=O)ncn1-2.CC.
What is the InChIKey of ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The InChIKey is XGMXARUUKLZLJX-UQKRIMTDSA-N. The full InChI is InChI=1S/C22H18N4O.C2H6/c1-4-15-9-10-18-17(11-15)19(16-8-6-5-7-13(16)2)25-14(3)21-20(22(23)27)24-12-26(18)21;1-2/h1,5-12,14H,2-3H3,(H2,23,27);1-2H3/t14-;/m0./s1.
What are the key properties of ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 177189609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).