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

C14H16FIN2O — CID 115437242

IUPAC8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2cc(I)c(F)cc2NCC12CCCCC2
InChIInChI=1S/C14H16FIN2O/c15-9-6-11-12(7-10(9)16)18-13(19)14(8-17-11)4-2-1-3-5-14/h6-7,17H,1-5,8H2,(H,18,19)
InChIKeyDFVRSTOAUPZRMC-UHFFFAOYSA-N
MW374.20 g/mol
LogP3.74
Rot. Bonds

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

8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one (PubChem CID 115437242) has the molecular formula C14H16FIN2O and a molecular weight of 374.20 g/mol. Its IUPAC name is 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
PubChem CID115437242
Molecular FormulaC14H16FIN2O
Molecular Weight374.20 g/mol
Exact Mass374.03
IUPAC Name8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2cc(I)c(F)cc2NCC12CCCCC2
InChIInChI=1S/C14H16FIN2O/c15-9-6-11-12(7-10(9)16)18-13(19)14(8-17-11)4-2-1-3-5-14/h6-7,17H,1-5,8H2,(H,18,19)
InChIKeyDFVRSTOAUPZRMC-UHFFFAOYSA-N
XLogP3.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.20
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
CID 115447268
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
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-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115443221
spiro[2,5-dihydro-1H-pyrido[3,4-b][1,4]diazepine-3,1'-cycloheptane]-4-one
CID 113310926
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
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 103594495

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
The IUPAC name of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one (CID 115437242) is 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one.
What is the SMILES notation for 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
The canonical SMILES for 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one is O=C1Nc2cc(I)c(F)cc2NCC12CCCCC2.
What is the InChIKey of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
The InChIKey is DFVRSTOAUPZRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FIN2O/c15-9-6-11-12(7-10(9)16)18-13(19)14(8-17-11)4-2-1-3-5-14/h6-7,17H,1-5,8H2,(H,18,19).
What are the key properties of 8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one?
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one has a molecular weight of 374.20 g/mol, XLogP of 3.74, 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'-cyclohexane]-4-one is sourced from PubChem (CID 115437242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).