8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine

C13H9F3IN3 — CID 66901596

IUPAC8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
SMILESFC(F)(F)c1ccc2c(n1)Nc1ccc(I)cc1NC2
InChIInChI=1S/C13H9F3IN3/c14-13(15,16)11-4-1-7-6-18-10-5-8(17)2-3-9(10)19-12(7)20-11/h1-5,18H,6H2,(H,19,20)
InChIKeyLAHDDXNXTFNTNO-UHFFFAOYSA-N
MW391.13 g/mol
LogP4.37
Rot. Bonds

About 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine

8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine (PubChem CID 66901596) has the molecular formula C13H9F3IN3 and a molecular weight of 391.13 g/mol. Its IUPAC name is 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
PubChem CID66901596
Molecular FormulaC13H9F3IN3
Molecular Weight391.13 g/mol
Exact Mass390.98
IUPAC Name8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
SMILESFC(F)(F)c1ccc2c(n1)Nc1ccc(I)cc1NC2
InChIInChI=1S/C13H9F3IN3/c14-13(15,16)11-4-1-7-6-18-10-5-8(17)2-3-9(10)19-12(7)20-11/h1-5,18H,6H2,(H,19,20)
InChIKeyLAHDDXNXTFNTNO-UHFFFAOYSA-N
XLogP4.37
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.13
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine (CID 66901596) is 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine is FC(F)(F)c1ccc2c(n1)Nc1ccc(I)cc1NC2.
What is the InChIKey of 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is LAHDDXNXTFNTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3IN3/c14-13(15,16)11-4-1-7-6-18-10-5-8(17)2-3-9(10)19-12(7)20-11/h1-5,18H,6H2,(H,19,20).
What are the key properties of 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine?
8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 391.13 g/mol, XLogP of 4.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 66901596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).