8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

C23H19Cl2FN4O2 — CID 154120645

IUPAC8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESO=C(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3cccc(F)c3Cl)CC2)C1
InChIInChI=1S/C23H19Cl2FN4O2/c24-16-8-9-19-15(10-16)11-29(23(31)32)12-20-27-28-22(30(19)20)14-6-4-13(5-7-14)17-2-1-3-18(26)21(17)25/h1-4,8-10,14H,5-7,11-12H2,(H,31,32)
InChIKeyYPTPZQBWOTWKJK-UHFFFAOYSA-N
MW473.34 g/mol
LogP6.06
Rot. Bonds2

About 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid

8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (PubChem CID 154120645) has the molecular formula C23H19Cl2FN4O2 and a molecular weight of 473.34 g/mol. Its IUPAC name is 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.

Molecular Properties

Compound Name8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
PubChem CID154120645
Molecular FormulaC23H19Cl2FN4O2
Molecular Weight473.34 g/mol
Exact Mass472.09
IUPAC Name8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid
SMILESO=C(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3cccc(F)c3Cl)CC2)C1
InChIInChI=1S/C23H19Cl2FN4O2/c24-16-8-9-19-15(10-16)11-29(23(31)32)12-20-27-28-22(30(19)20)14-6-4-13(5-7-14)17-2-1-3-18(26)21(17)25/h1-4,8-10,14H,5-7,11-12H2,(H,31,32)
InChIKeyYPTPZQBWOTWKJK-UHFFFAOYSA-N
XLogP6.06
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.34
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The IUPAC name of 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid (CID 154120645) is 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid.
What is the SMILES notation for 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The canonical SMILES for 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is O=C(O)N1Cc2cc(Cl)ccc2-n2c(nnc2C2CC=C(c3cccc(F)c3Cl)CC2)C1.
What is the InChIKey of 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
The InChIKey is YPTPZQBWOTWKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN4O2/c24-16-8-9-19-15(10-16)11-29(23(31)32)12-20-27-28-22(30(19)20)14-6-4-13(5-7-14)17-2-1-3-18(26)21(17)25/h1-4,8-10,14H,5-7,11-12H2,(H,31,32).
What are the key properties of 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid?
8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid has a molecular weight of 473.34 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(2-chloro-3-fluorophenyl)cyclohex-3-en-1-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-5-carboxylic acid is sourced from PubChem (CID 154120645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).