(4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C18H12ClF2IN4 — CID 158755182

IUPAC(4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(I)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C
InChIInChI=1S/C18H12ClF2IN4/c1-8-18-25-24-9(2)26(18)13-7-6-12(22)16(19)15(13)17(23-8)14-10(20)4-3-5-11(14)21/h3-8H,1-2H3/t8-/m0/s1
InChIKeyINZCBQSEJUQCIX-QMMMGPOBSA-N
MW484.68 g/mol
LogP5.02
Rot. Bonds1

About (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

(4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 158755182) has the molecular formula C18H12ClF2IN4 and a molecular weight of 484.68 g/mol. Its IUPAC name is (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID158755182
Molecular FormulaC18H12ClF2IN4
Molecular Weight484.68 g/mol
Exact Mass483.98
IUPAC Name(4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(I)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C
InChIInChI=1S/C18H12ClF2IN4/c1-8-18-25-24-9(2)26(18)13-7-6-12(22)16(19)15(13)17(23-8)14-10(20)4-3-5-11(14)21/h3-8H,1-2H3/t8-/m0/s1
InChIKeyINZCBQSEJUQCIX-QMMMGPOBSA-N
XLogP5.02
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 158755182) is (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(I)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C.
What is the InChIKey of (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is INZCBQSEJUQCIX-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H12ClF2IN4/c1-8-18-25-24-9(2)26(18)13-7-6-12(22)16(19)15(13)17(23-8)14-10(20)4-3-5-11(14)21/h3-8H,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 484.68 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-6-(2,6-difluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 158755182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).