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

C21H16FN3O3 — CID 129116904

IUPAC9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
SMILES[2H]C([2H])([2H])N1C(=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)/i1D3
InChIKeyQQKVPJDVUVGOLQ-FIBGUPNXSA-N
MW380.39 g/mol
LogP3.45
Rot. Bonds3

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

9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid (PubChem CID 129116904) has the molecular formula C21H16FN3O3 and a molecular weight of 380.39 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
PubChem CID129116904
Molecular FormulaC21H16FN3O3
Molecular Weight380.39 g/mol
Exact Mass380.14
IUPAC Name9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid
SMILES[2H]C([2H])([2H])N1C(=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)/i1D3
InChIKeyQQKVPJDVUVGOLQ-FIBGUPNXSA-N
XLogP3.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
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)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid (CID 129116904) is 9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid.
What is the SMILES notation for 9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid is [2H]C([2H])([2H])N1C(=O)c2cc(C(=O)O)cn2-c2cc(-c3ccc(F)nc3)ccc2C12CC2.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
The InChIKey is QQKVPJDVUVGOLQ-FIBGUPNXSA-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)/i1D3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid?
9'-(6-fluoro-3-pyridinyl)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid has a molecular weight of 380.39 g/mol, XLogP of 3.45, 3 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)-4'-oxo-5'-(trideuteriomethyl)spiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-2'-carboxylic acid is sourced from PubChem (CID 129116904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).