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

C20H15N5O — CID 130439791

IUPAC(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=N[C@@H](C)c1c(C(N)=O)ncn1-2
InChIInChI=1S/C20H15N5O/c1-3-13-7-8-16-14(10-13)17(15-6-4-5-9-22-15)24-12(2)19-18(20(21)26)23-11-25(16)19/h1,4-12H,2H3,(H2,21,26)/t12-/m0/s1
InChIKeyFXAYYFDBFLNJEW-LBPRGKRZSA-N
MW341.37 g/mol
LogP2.26
Rot. Bonds2

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

(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 130439791) has the molecular formula C20H15N5O and a molecular weight of 341.37 g/mol. Its IUPAC name is (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
PubChem CID130439791
Molecular FormulaC20H15N5O
Molecular Weight341.37 g/mol
Exact Mass341.13
IUPAC Name(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESC#Cc1ccc2c(c1)C(c1ccccn1)=N[C@@H](C)c1c(C(N)=O)ncn1-2
InChIInChI=1S/C20H15N5O/c1-3-13-7-8-16-14(10-13)17(15-6-4-5-9-22-15)24-12(2)19-18(20(21)26)23-11-25(16)19/h1,4-12H,2H3,(H2,21,26)/t12-/m0/s1
InChIKeyFXAYYFDBFLNJEW-LBPRGKRZSA-N
XLogP2.26
TPSA86.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-(2-bromophenyl)-8-ethynyl-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439863
ethane;(4S)-8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 177189609
ethyl (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethyl (4S)-4-methyl-6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 162132386
(4R)-8-ethynyl-6-(2-fluorophenyl)-N,4-dimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4R)-8-ethynyl-6-(2-fluorophenyl)-N,N,4-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 161402291
[4-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]piperazin-1-yl]-[(4S)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]methanone
CID 89183561
(4R)-6-(2-fluorophenyl)-4-methyl-8-[2-(trimethyl-λ4-sulfanyl)ethynyl]-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439911
6-pyridin-2-yl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 153499513
8-(1-bicyclo[1.1.1]pentanyl)-6-(2-bromophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4S)-8-(1-bicyclo[1.1.1]pentanyl)-6-(2-bromophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4S)-8-(1-bicyclo[1.1.1]pentanyl)-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;(4R)-8-(1-bicyclo[1.1.1]pentanyl)-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;8-(1-bicyclo[1.1.1]pentanyl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 158159564
ethyl 4-methyl-6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 68526010
2-[[8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]peroxy]ethoxymethoxymethyl 8-ethynyl-4-methyl-6-(2-methylphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;2-[[4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaen-11-yl]peroxy]ethoxymethoxymethyl 4-ethynyl-9-methyl-7-(2-methylphenyl)-5-thia-1,8,12-triazatricyclo[8.3.0.02,6]trideca-2(6),3,7,10,12-pentaene-11-carboxylate
CID 158462426
7-ethynyl-1-methyl-5-pyridin-2-yl-3H-1,4-benzodiazepin-2-one
CID 21065245
5-[(4R)-8-ethynyl-6-(2-fluorophenyl)-4-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 130439887

Frequently Asked Questions

What is the IUPAC name of (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 130439791) is (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is C#Cc1ccc2c(c1)C(c1ccccn1)=N[C@@H](C)c1c(C(N)=O)ncn1-2.
What is the InChIKey of (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The InChIKey is FXAYYFDBFLNJEW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15N5O/c1-3-13-7-8-16-14(10-13)17(15-6-4-5-9-22-15)24-12(2)19-18(20(21)26)23-11-25(16)19/h1,4-12H,2H3,(H2,21,26)/t12-/m0/s1.
What are the key properties of (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 130439791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).