8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]

C11H12FIN2 — CID 115452194

IUPAC8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
SMILESFc1cc2c(cc1I)NCC1(CC1)CN2
InChIInChI=1S/C11H12FIN2/c12-7-3-9-10(4-8(7)13)15-6-11(1-2-11)5-14-9/h3-4,14-15H,1-2,5-6H2
InChIKeyREBXASOVPMDGQS-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.05
Rot. Bonds

About 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]

8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] (PubChem CID 115452194) has the molecular formula C11H12FIN2 and a molecular weight of 318.13 g/mol. Its IUPAC name is 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane].

Molecular Properties

Compound Name8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
PubChem CID115452194
Molecular FormulaC11H12FIN2
Molecular Weight318.13 g/mol
Exact Mass318.00
IUPAC Name8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
SMILESFc1cc2c(cc1I)NCC1(CC1)CN2
InChIInChI=1S/C11H12FIN2/c12-7-3-9-10(4-8(7)13)15-6-11(1-2-11)5-14-9/h3-4,14-15H,1-2,5-6H2
InChIKeyREBXASOVPMDGQS-UHFFFAOYSA-N
XLogP3.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The IUPAC name of 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] (CID 115452194) is 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane].
What is the SMILES notation for 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The canonical SMILES for 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] is Fc1cc2c(cc1I)NCC1(CC1)CN2.
What is the InChIKey of 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The InChIKey is REBXASOVPMDGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2/c12-7-3-9-10(4-8(7)13)15-6-11(1-2-11)5-14-9/h3-4,14-15H,1-2,5-6H2.
What are the key properties of 8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] has a molecular weight of 318.13 g/mol, XLogP of 3.05, 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[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] is sourced from PubChem (CID 115452194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).