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

C21H18FN3O — CID 146523794

IUPAC9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)ccc2C12CCC2
InChIInChI=1S/C21H18FN3O/c1-24-20(26)17-4-2-11-25(17)18-12-14(15-6-8-19(22)23-13-15)5-7-16(18)21(24)9-3-10-21/h2,4-8,11-13H,3,9-10H2,1H3
InChIKeyWERHTMTXZBXBTB-UHFFFAOYSA-N
MW347.39 g/mol
LogP4.14
Rot. Bonds1

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

9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (PubChem CID 146523794) has the molecular formula C21H18FN3O and a molecular weight of 347.39 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
PubChem CID146523794
Molecular FormulaC21H18FN3O
Molecular Weight347.39 g/mol
Exact Mass347.14
IUPAC Name9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one
SMILESCN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)ccc2C12CCC2
InChIInChI=1S/C21H18FN3O/c1-24-20(26)17-4-2-11-25(17)18-12-14(15-6-8-19(22)23-13-15)5-7-16(18)21(24)9-3-10-21/h2,4-8,11-13H,3,9-10H2,1H3
InChIKeyWERHTMTXZBXBTB-UHFFFAOYSA-N
XLogP4.14
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 54.14
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 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one (CID 146523794) is 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one.
What is the SMILES notation for 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is CN1C(=O)c2cccn2-c2cc(-c3ccc(F)nc3)ccc2C12CCC2.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
The InChIKey is WERHTMTXZBXBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O/c1-24-20(26)17-4-2-11-25(17)18-12-14(15-6-8-19(22)23-13-15)5-7-16(18)21(24)9-3-10-21/h2,4-8,11-13H,3,9-10H2,1H3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one?
9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one has a molecular weight of 347.39 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-5'-methylspiro[cyclobutane-1,6'-pyrrolo[1,2-a][1,4]benzodiazepine]-4'-one is sourced from PubChem (CID 146523794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).