3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C22H17ClN4O2 — CID 162658516

IUPAC3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4Cl)n2CCO3)ccn1
InChIInChI=1S/C22H17ClN4O2/c1-14-12-16(8-9-24-14)15-6-7-19-17(13-15)21-25-26-22(27(21)10-11-28-19)29-20-5-3-2-4-18(20)23/h2-9,12-13H,10-11H2,1H3
InChIKeyYFSKKHKIJDECPU-UHFFFAOYSA-N
MW404.86 g/mol
LogP5.15
Rot. Bonds3

About 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 162658516) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID162658516
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4Cl)n2CCO3)ccn1
InChIInChI=1S/C22H17ClN4O2/c1-14-12-16(8-9-24-14)15-6-7-19-17(13-15)21-25-26-22(27(21)10-11-28-19)29-20-5-3-2-4-18(20)23/h2-9,12-13H,10-11H2,1H3
InChIKeyYFSKKHKIJDECPU-UHFFFAOYSA-N
XLogP5.15
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.86
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-(3-Chloro-4-ethoxyphenyl)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 44579441
10-(2-Methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162645412
3-[(3-Chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162648374
3-(3-Chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162648562
N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162651111
10-(2-Methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162653133
10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162653296
3-(3-Chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162659937
10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162668693
10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162668988
10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162676176
(6R)-3-(3-chloro-4-cyclopropyloxyphenyl)-6-methyl-1-(2-methyl-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine
CID 131636381

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 162658516) is 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4ccccc4Cl)n2CCO3)ccn1.
What is the InChIKey of 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is YFSKKHKIJDECPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-14-12-16(8-9-24-14)15-6-7-19-17(13-15)21-25-26-22(27(21)10-11-28-19)29-20-5-3-2-4-18(20)23/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 404.86 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 162658516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).