[(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol

C18H12BrClF2N4O — CID 160700257

IUPAC[(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol
SMILESCc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2CO
InChIInChI=1S/C18H12BrClF2N4O/c1-8-24-25-18-12(7-27)23-17(14-10(21)3-2-4-11(14)22)15-13(26(8)18)6-5-9(19)16(15)20/h2-6,12,27H,7H2,1H3/t12-/m0/s1
InChIKeyRQNGTQFJWSNXHS-LBPRGKRZSA-N
MW453.67 g/mol
LogP4.15
Rot. Bonds2

About [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol

[(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol (PubChem CID 160700257) has the molecular formula C18H12BrClF2N4O and a molecular weight of 453.67 g/mol. Its IUPAC name is [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol.

Molecular Properties

Compound Name[(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol
PubChem CID160700257
Molecular FormulaC18H12BrClF2N4O
Molecular Weight453.67 g/mol
Exact Mass451.99
IUPAC Name[(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol
SMILESCc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2CO
InChIInChI=1S/C18H12BrClF2N4O/c1-8-24-25-18-12(7-27)23-17(14-10(21)3-2-4-11(14)22)15-13(26(8)18)6-5-9(19)16(15)20/h2-6,12,27H,7H2,1H3/t12-/m0/s1
InChIKeyRQNGTQFJWSNXHS-LBPRGKRZSA-N
XLogP4.15
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.67
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol?
The IUPAC name of [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol (CID 160700257) is [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol.
What is the SMILES notation for [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol?
The canonical SMILES for [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol is Cc1nnc2n1-c1ccc(Br)c(Cl)c1C(c1c(F)cccc1F)=N[C@H]2CO.
What is the InChIKey of [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol?
The InChIKey is RQNGTQFJWSNXHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H12BrClF2N4O/c1-8-24-25-18-12(7-27)23-17(14-10(21)3-2-4-11(14)22)15-13(26(8)18)6-5-9(19)16(15)20/h2-6,12,27H,7H2,1H3/t12-/m0/s1.
What are the key properties of [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol?
[(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol has a molecular weight of 453.67 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-8-bromo-7-chloro-6-(2,6-difluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]methanol is sourced from PubChem (CID 160700257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).