8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one

C12H12FIN2O — CID 115447268

IUPAC8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
SMILESO=C1Nc2cc(I)c(F)cc2NCC12CCC2
InChIInChI=1S/C12H12FIN2O/c13-7-4-9-10(5-8(7)14)16-11(17)12(6-15-9)2-1-3-12/h4-5,15H,1-3,6H2,(H,16,17)
InChIKeyXUFANNMEUXRLFI-UHFFFAOYSA-N
MW346.14 g/mol
LogP2.96
Rot. Bonds

About 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one

8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one (PubChem CID 115447268) has the molecular formula C12H12FIN2O and a molecular weight of 346.14 g/mol. Its IUPAC name is 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one.

Molecular Properties

Compound Name8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
PubChem CID115447268
Molecular FormulaC12H12FIN2O
Molecular Weight346.14 g/mol
Exact Mass346.00
IUPAC Name8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
SMILESO=C1Nc2cc(I)c(F)cc2NCC12CCC2
InChIInChI=1S/C12H12FIN2O/c13-7-4-9-10(5-8(7)14)16-11(17)12(6-15-9)2-1-3-12/h4-5,15H,1-3,6H2,(H,16,17)
InChIKeyXUFANNMEUXRLFI-UHFFFAOYSA-N
XLogP2.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115437242
8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452194
8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115429343
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115443221
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
7-hydroxyspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-2-one
CID 115099014
7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 103594495
8-bromospiro[4,5-dihydro-1H-pyrido[2,3-b][1,4]diazepine-3,1'-cyclobutane]-2-one
CID 115447279
7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115429310
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one?
The IUPAC name of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one (CID 115447268) is 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one.
What is the SMILES notation for 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one?
The canonical SMILES for 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one is O=C1Nc2cc(I)c(F)cc2NCC12CCC2.
What is the InChIKey of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one?
The InChIKey is XUFANNMEUXRLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIN2O/c13-7-4-9-10(5-8(7)14)16-11(17)12(6-15-9)2-1-3-12/h4-5,15H,1-3,6H2,(H,16,17).
What are the key properties of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one?
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one has a molecular weight of 346.14 g/mol, XLogP of 2.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one is sourced from PubChem (CID 115447268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).