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

C19H13ClF4N4 — CID 158710032

IUPAC(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(C(F)F)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C
InChIInChI=1S/C19H13ClF4N4/c1-8-19-27-26-9(2)28(19)13-7-6-10(18(23)24)16(20)15(13)17(25-8)14-11(21)4-3-5-12(14)22/h3-8,18H,1-2H3/t8-/m0/s1
InChIKeyIIPHYGAXUSCPEI-QMMMGPOBSA-N
MW408.79 g/mol
LogP5.36
Rot. Bonds2

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

(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 158710032) has the molecular formula C19H13ClF4N4 and a molecular weight of 408.79 g/mol. Its IUPAC name is (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

Compound Name(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
PubChem CID158710032
Molecular FormulaC19H13ClF4N4
Molecular Weight408.79 g/mol
Exact Mass408.08
IUPAC Name(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILESCc1nnc2n1-c1ccc(C(F)F)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C
InChIInChI=1S/C19H13ClF4N4/c1-8-19-27-26-9(2)28(19)13-7-6-10(18(23)24)16(20)15(13)17(25-8)14-11(21)4-3-5-12(14)22/h3-8,18H,1-2H3/t8-/m0/s1
InChIKeyIIPHYGAXUSCPEI-QMMMGPOBSA-N
XLogP5.36
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.79
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-7,8-dichloro-6-(2,6-difluorophenyl)-1-(2,6-dimethylpyrimidin-4-yl)-4-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 157286267
(4S)-6-(2-fluorophenyl)-8-iodo-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851913
7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263
(7'S)-9'-(2,6-difluorophenyl)-3',7'-dimethylspiro[1,3-dioxole-2,15'-18-thia-2,4,5,8-tetrazatetracyclo[8.8.0.02,6.011,17]octadeca-1(10),3,5,8,11(17)-pentaene]
CID 171616849
6-chloro-8-(2,6-difluorophenyl)-10-methyl-5-(trifluoromethyl)-1,4,9,12-tetrazatetracyclo[9.6.0.02,7.013,17]heptadeca-2,4,6,8,11,13(17)-hexaene
CID 175875256
(7S,13R)-9-(2-chloro-6-fluorophenyl)-13-(difluoromethyl)-7-methyl-3-pyridazin-3-yl-16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 167452143
(4S)-8-bromo-1,4-dimethyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 163624987
(7S,13S)-13-(difluoromethyl)-9-(2,6-difluorophenyl)-4,7-dimethyl-16-thia-2,3,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene
CID 167452192
7-(2-chlorophenyl)-4-iodo-9,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14851914
6-(2-fluorophenyl)-8-iodo-4-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851919
8-chloro-4-fluoro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 70625025
1-[3-[(4S)-6-(2-fluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-3,4-dihydroquinolin-2-one
CID 14851911

Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The IUPAC name of (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 158710032) is (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.
What is the SMILES notation for (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The canonical SMILES for (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is Cc1nnc2n1-c1ccc(C(F)F)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2C.
What is the InChIKey of (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
The InChIKey is IIPHYGAXUSCPEI-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H13ClF4N4/c1-8-19-27-26-9(2)28(19)13-7-6-10(18(23)24)16(20)15(13)17(25-8)14-11(21)4-3-5-12(14)22/h3-8,18H,1-2H3/t8-/m0/s1.
What are the key properties of (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?
(4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 408.79 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-8-(difluoromethyl)-6-(2,6-difluorophenyl)-1,4-dimethyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 158710032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).