6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid

C20H14FN3O2 — CID 171509462

IUPAC6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid
SMILESO=C(O)c1ncn2c1C1(CC1)N=C(c1ccccc1F)c1ccccc1-2
InChIInChI=1S/C20H14FN3O2/c21-14-7-3-1-5-12(14)16-13-6-2-4-8-15(13)24-11-22-17(19(25)26)18(24)20(23-16)9-10-20/h1-8,11H,9-10H2,(H,25,26)
InChIKeyBSSKOCYXQRAWBC-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.55
Rot. Bonds2

About 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid

6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid (PubChem CID 171509462) has the molecular formula C20H14FN3O2 and a molecular weight of 347.35 g/mol. Its IUPAC name is 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid.

Molecular Properties

Compound Name6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid
PubChem CID171509462
Molecular FormulaC20H14FN3O2
Molecular Weight347.35 g/mol
Exact Mass347.11
IUPAC Name6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid
SMILESO=C(O)c1ncn2c1C1(CC1)N=C(c1ccccc1F)c1ccccc1-2
InChIInChI=1S/C20H14FN3O2/c21-14-7-3-1-5-12(14)16-13-6-2-4-8-15(13)24-11-22-17(19(25)26)18(24)20(23-16)9-10-20/h1-8,11H,9-10H2,(H,25,26)
InChIKeyBSSKOCYXQRAWBC-UHFFFAOYSA-N
XLogP3.55
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid?
The IUPAC name of 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid (CID 171509462) is 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid.
What is the SMILES notation for 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid?
The canonical SMILES for 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid is O=C(O)c1ncn2c1C1(CC1)N=C(c1ccccc1F)c1ccccc1-2.
What is the InChIKey of 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid?
The InChIKey is BSSKOCYXQRAWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2/c21-14-7-3-1-5-12(14)16-13-6-2-4-8-15(13)24-11-22-17(19(25)26)18(24)20(23-16)9-10-20/h1-8,11H,9-10H2,(H,25,26).
What are the key properties of 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid?
6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(2-fluorophenyl)spiro[cyclopropane-1,4'-imidazo[1,5-a][1,4]benzodiazepine]-3'-carboxylic acid is sourced from PubChem (CID 171509462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).