9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid

C21H16FN3O3 — CID 129116941

IUPAC9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
SMILESCN1C(=O)c2cc(C(=O)O)cn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H16FN3O3/c1-24-19(26)17-9-14(20(27)28)11-25(17)16-8-12(13-3-5-18(22)23-10-13)2-4-15(16)21(24)6-7-21/h2-5,8-11H,6-7H2,1H3,(H,27,28)
InChIKeyQQKVPJDVUVGOLQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.45
Rot. Bonds2

About 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid

9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid (PubChem CID 129116941) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
PubChem CID129116941
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
SMILESCN1C(=O)c2cc(C(=O)O)cn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2
InChIInChI=1S/C21H16FN3O3/c1-24-19(26)17-9-14(20(27)28)11-25(17)16-8-12(13-3-5-18(22)23-10-13)2-4-15(16)21(24)6-7-21/h2-5,8-11H,6-7H2,1H3,(H,27,28)
InChIKeyQQKVPJDVUVGOLQ-UHFFFAOYSA-N
XLogP3.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid (CID 129116941) is 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid.
What is the SMILES notation for 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid is CN1C(=O)c2cc(C(=O)O)cn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The InChIKey is QQKVPJDVUVGOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-24-19(26)17-9-14(20(27)28)11-25(17)16-8-12(13-3-5-18(22)23-10-13)2-4-15(16)21(24)6-7-21/h2-5,8-11H,6-7H2,1H3,(H,27,28).
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-5'-methyl-4'-oxospiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid is sourced from PubChem (CID 129116941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).