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

C22H17ClN4O2 — CID 162659937

IUPAC3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1
InChIInChI=1S/C22H17ClN4O2/c1-14-11-16(7-8-24-14)15-5-6-20-19(12-15)21-25-26-22(27(21)9-10-28-20)29-18-4-2-3-17(23)13-18/h2-8,11-13H,9-10H2,1H3
InChIKeyYVTPUKBAWIKEMR-UHFFFAOYSA-N
MW404.86 g/mol
LogP5.15
Rot. Bonds3

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

3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 162659937) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID162659937
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1
InChIInChI=1S/C22H17ClN4O2/c1-14-11-16(7-8-24-14)15-5-6-20-19(12-15)21-25-26-22(27(21)9-10-28-20)29-18-4-2-3-17(23)13-18/h2-8,11-13H,9-10H2,1H3
InChIKeyYVTPUKBAWIKEMR-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 162659937) is 3-(3-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-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4)n2CCO3)ccn1.
What is the InChIKey of 3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is YVTPUKBAWIKEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c1-14-11-16(7-8-24-14)15-5-6-20-19(12-15)21-25-26-22(27(21)9-10-28-20)29-18-4-2-3-17(23)13-18/h2-8,11-13H,9-10H2,1H3.
What are the key properties of 3-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-(3-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-(3-chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 162659937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).