1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

C18H16ClFN4O — CID 44512421

IUPAC1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc2c(c1)NCC(C)c1nnc(-c3cc(Cl)ccc3F)n1-2
InChIInChI=1S/C18H16ClFN4O/c1-10-9-21-15-8-12(25-2)4-6-16(15)24-17(10)22-23-18(24)13-7-11(19)3-5-14(13)20/h3-8,10,21H,9H2,1-2H3
InChIKeyWVDFOJQNKWBKNP-UHFFFAOYSA-N
MW358.80 g/mol
LogP4.26
Rot. Bonds2

About 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (PubChem CID 44512421) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
PubChem CID44512421
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
SMILESCOc1ccc2c(c1)NCC(C)c1nnc(-c3cc(Cl)ccc3F)n1-2
InChIInChI=1S/C18H16ClFN4O/c1-10-9-21-15-8-12(25-2)4-6-16(15)24-17(10)22-23-18(24)13-7-11(19)3-5-14(13)20/h3-8,10,21H,9H2,1-2H3
InChIKeyWVDFOJQNKWBKNP-UHFFFAOYSA-N
XLogP4.26
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine (CID 44512421) is 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is COc1ccc2c(c1)NCC(C)c1nnc(-c3cc(Cl)ccc3F)n1-2.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
The InChIKey is WVDFOJQNKWBKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-10-9-21-15-8-12(25-2)4-6-16(15)24-17(10)22-23-18(24)13-7-11(19)3-5-14(13)20/h3-8,10,21H,9H2,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine?
1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine has a molecular weight of 358.80 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-8-methoxy-4-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine is sourced from PubChem (CID 44512421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).