(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone

C24H20N4O2 — CID 25262252

IUPAC(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)N3CCOCC3)ncn1-2
InChIInChI=1S/C24H20N4O2/c1-2-17-8-9-20-19(14-17)22(18-6-4-3-5-7-18)25-15-21-23(26-16-28(20)21)24(29)27-10-12-30-13-11-27/h1,3-9,14,16H,10-13,15H2
InChIKeyROMZPVOWAWUQEI-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.68
Rot. Bonds2

About (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone

(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone (PubChem CID 25262252) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone
PubChem CID25262252
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone
SMILESC#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)N3CCOCC3)ncn1-2
InChIInChI=1S/C24H20N4O2/c1-2-17-8-9-20-19(14-17)22(18-6-4-3-5-7-18)25-15-21-23(26-16-28(20)21)24(29)27-10-12-30-13-11-27/h1,3-9,14,16H,10-13,15H2
InChIKeyROMZPVOWAWUQEI-UHFFFAOYSA-N
XLogP2.68
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065277
8-ethynyl-N-(furan-2-ylmethyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide;dihydrochloride
CID 25262695
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
CID 58828389
CID 58828389
acetic acid;3-(8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid;ethyl 8-bromo-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;3-(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl)oxypropyl 8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;ethynyl(trimethyl)silane;palladium;3-[6-phenyl-8-(2-trimethylsilylethynyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-(3-dimethylsilylprop-1-ynyl)-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;bis(triphenylphosphane)
CID 159182900
(2-amino-4-ethynylphenyl)-morpholin-4-ylmethanone
CID 141199676
CID 162008419
CID 162008419
6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 70885334
(4S)-8-ethynyl-4-methyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439791
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465604
morpholin-4-yl-(3-phenylthiophen-2-yl)methanone
CID 18105345
5-(morpholine-4-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxamide
CID 22912869

Frequently Asked Questions

What is the IUPAC name of (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone?
The IUPAC name of (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone (CID 25262252) is (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone is C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(C(=O)N3CCOCC3)ncn1-2.
What is the InChIKey of (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone?
The InChIKey is ROMZPVOWAWUQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-2-17-8-9-20-19(14-17)22(18-6-4-3-5-7-18)25-15-21-23(26-16-28(20)21)24(29)27-10-12-30-13-11-27/h1,3-9,14,16H,10-13,15H2.
What are the key properties of (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone?
(8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone has a molecular weight of 396.45 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethynyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 25262252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).