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

C22H16ClFN4O2 — CID 162648562

IUPAC3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4F)n2CCO3)ccn1
InChIInChI=1S/C22H16ClFN4O2/c1-13-11-15(7-8-25-13)14-5-6-18-16(12-14)21-26-27-22(28(21)9-10-29-18)30-19-4-2-3-17(23)20(19)24/h2-8,11-12H,9-10H2,1H3
InChIKeyIBBPPJIKHAEYMX-UHFFFAOYSA-N
MW422.85 g/mol
LogP5.29
Rot. Bonds3

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

3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 162648562) has the molecular formula C22H16ClFN4O2 and a molecular weight of 422.85 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID162648562
Molecular FormulaC22H16ClFN4O2
Molecular Weight422.85 g/mol
Exact Mass422.09
IUPAC Name3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(Cl)c4F)n2CCO3)ccn1
InChIInChI=1S/C22H16ClFN4O2/c1-13-11-15(7-8-25-13)14-5-6-18-16(12-14)21-26-27-22(28(21)9-10-29-18)30-19-4-2-3-17(23)20(19)24/h2-8,11-12H,9-10H2,1H3
InChIKeyIBBPPJIKHAEYMX-UHFFFAOYSA-N
XLogP5.29
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.85
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-Chloro-7-[4-[(2,6-dimethyl-3-pyridinyl)oxy]-3-fluorophenyl]-3-(ethoxymethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66786816
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
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
10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162655226
3-(2-Chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162658516
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 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) is 3-(3-chloro-2-fluorophenoxy)-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-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-(3-chloro-2-fluorophenoxy)-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)c4F)n2CCO3)ccn1.
What is the InChIKey of 3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is IBBPPJIKHAEYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN4O2/c1-13-11-15(7-8-25-13)14-5-6-18-16(12-14)21-26-27-22(28(21)9-10-29-18)30-19-4-2-3-17(23)20(19)24/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 422.85 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 162648562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).