8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine

C11H14FIN2 — CID 115429343

IUPAC8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(C)CNc2cc(F)c(I)cc2NC1
InChIInChI=1S/C11H14FIN2/c1-11(2)5-14-9-3-7(12)8(13)4-10(9)15-6-11/h3-4,14-15H,5-6H2,1-2H3
InChIKeyOSYDGPZXGCPFCI-UHFFFAOYSA-N
MW320.15 g/mol
LogP3.29
Rot. Bonds

About 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine

8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine (PubChem CID 115429343) has the molecular formula C11H14FIN2 and a molecular weight of 320.15 g/mol. Its IUPAC name is 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
PubChem CID115429343
Molecular FormulaC11H14FIN2
Molecular Weight320.15 g/mol
Exact Mass320.02
IUPAC Name8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(C)CNc2cc(F)c(I)cc2NC1
InChIInChI=1S/C11H14FIN2/c1-11(2)5-14-9-3-7(12)8(13)4-10(9)15-6-11/h3-4,14-15H,5-6H2,1-2H3
InChIKeyOSYDGPZXGCPFCI-UHFFFAOYSA-N
XLogP3.29
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.15
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine 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[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452194
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-4-one
CID 115447268
8-fluoro-7-iodospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115437242
3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 80503717
7-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115429330
7-fluoro-3,3,8-trimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 103594495
7-bromo-8-fluoro-3,3-dimethyl-2,5-dihydro-1H-1,5-benzodiazepin-4-one
CID 115429310
5-bromo-6-fluoro-3,3-dimethyl-1,2-dihydroindole;hydrochloride
CID 136576261
7-fluoro-6-iodo-4H-1,4-benzoxazin-3-one
CID 22625608
7-bromo-8-fluoro-4,4-dimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
CID 116739886
8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 114827337
6-fluoro-7-iodo-4-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 79290995

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine (CID 115429343) is 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine is CC1(C)CNc2cc(F)c(I)cc2NC1.
What is the InChIKey of 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is OSYDGPZXGCPFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FIN2/c1-11(2)5-14-9-3-7(12)8(13)4-10(9)15-6-11/h3-4,14-15H,5-6H2,1-2H3.
What are the key properties of 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine?
8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 320.15 g/mol, XLogP of 3.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-iodo-3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115429343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).