8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

C20H15F2N3O — CID 129116991

IUPAC8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)c(F)cc2C12CC2
InChIInChI=1S/C20H15F2N3O/c1-24-19(26)16-3-2-8-25(16)17-9-13(12-4-5-18(22)23-11-12)15(21)10-14(17)20(24)6-7-20/h2-5,8-11H,6-7H2,1H3
InChIKeyCAYSBSUXHWYODJ-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.89
Rot. Bonds1

About 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one

8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 129116991) has the molecular formula C20H15F2N3O and a molecular weight of 351.36 g/mol. Its IUPAC name is 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID129116991
Molecular FormulaC20H15F2N3O
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)c(F)cc2C12CC2
InChIInChI=1S/C20H15F2N3O/c1-24-19(26)16-3-2-8-25(16)17-9-13(12-4-5-18(22)23-11-12)15(21)10-14(17)20(24)6-7-20/h2-5,8-11H,6-7H2,1H3
InChIKeyCAYSBSUXHWYODJ-UHFFFAOYSA-N
XLogP3.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 129116991) is 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)c(F)cc2C12CC2.
What is the InChIKey of 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is CAYSBSUXHWYODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O/c1-24-19(26)16-3-2-8-25(16)17-9-13(12-4-5-18(22)23-11-12)15(21)10-14(17)20(24)6-7-20/h2-5,8-11H,6-7H2,1H3.
What are the key properties of 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 351.36 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-fluoro-9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclopropane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 129116991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).