[6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate

C18H12FN3O3 — CID 70493241

IUPAC[6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1ncn2c1CN=C(c1ccccc1F)c1ccccc1-2
InChIInChI=1S/C18H12FN3O3/c19-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)22-10-21-17(25-18(23)24)15(22)9-20-16/h1-8,10H,9H2,(H,23,24)
InChIKeyZOKFYVNCUCVPLQ-UHFFFAOYSA-N
MW337.31 g/mol
LogP3.42
Rot. Bonds2

About [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate

[6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate (PubChem CID 70493241) has the molecular formula C18H12FN3O3 and a molecular weight of 337.31 g/mol. Its IUPAC name is [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate
PubChem CID70493241
Molecular FormulaC18H12FN3O3
Molecular Weight337.31 g/mol
Exact Mass337.09
IUPAC Name[6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate
SMILESO=C(O)Oc1ncn2c1CN=C(c1ccccc1F)c1ccccc1-2
InChIInChI=1S/C18H12FN3O3/c19-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)22-10-21-17(25-18(23)24)15(22)9-20-16/h1-8,10H,9H2,(H,23,24)
InChIKeyZOKFYVNCUCVPLQ-UHFFFAOYSA-N
XLogP3.42
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 130439725
ethane;6-(2-fluorophenyl)-4H-pyrazolo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 164864021
3-[8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carbonyl]oxypropyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 51035166
2,2,2-trifluoroethyl 8-ethynyl-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 21065278
1-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 154087652
5-[8-bromo-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-4-methyl-1,3-oxazole
CID 134304633
ethyl 6-(4-methoxyphenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 53465604
6-(2-fluorophenyl)-1-isocyanato-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 173429776
methyl 2-[5-(2-fluorophenyl)-2-oxo-7-(trifluoromethyl)-3H-1,4-benzodiazepin-1-yl]acetate
CID 54545105
ethyl 8-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 71207698
8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12801958
6-pyridin-2-yl-8-sulfanyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 70885334

Frequently Asked Questions

What is the IUPAC name of [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate?
The IUPAC name of [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate (CID 70493241) is [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate?
The canonical SMILES for [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate is O=C(O)Oc1ncn2c1CN=C(c1ccccc1F)c1ccccc1-2.
What is the InChIKey of [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate?
The InChIKey is ZOKFYVNCUCVPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3/c19-13-7-3-1-5-11(13)16-12-6-2-4-8-14(12)22-10-21-17(25-18(23)24)15(22)9-20-16/h1-8,10H,9H2,(H,23,24).
What are the key properties of [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate?
[6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate has a molecular weight of 337.31 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70493241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).