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

C23H19ClN4O — CID 162648374

IUPAC3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Cc4cccc(Cl)c4)n2CCO3)ccn1
InChIInChI=1S/C23H19ClN4O/c1-15-11-18(7-8-25-15)17-5-6-21-20(14-17)23-27-26-22(28(23)9-10-29-21)13-16-3-2-4-19(24)12-16/h2-8,11-12,14H,9-10,13H2,1H3
InChIKeyQQBMTOZPIYOAAG-UHFFFAOYSA-N
MW402.89 g/mol
LogP4.95
Rot. Bonds3

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

3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 162648374) has the molecular formula C23H19ClN4O and a molecular weight of 402.89 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID162648374
Molecular FormulaC23H19ClN4O
Molecular Weight402.89 g/mol
Exact Mass402.12
IUPAC Name3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Cc4cccc(Cl)c4)n2CCO3)ccn1
InChIInChI=1S/C23H19ClN4O/c1-15-11-18(7-8-25-15)17-5-6-21-20(14-17)23-27-26-22(28(23)9-10-29-21)13-16-3-2-4-19(24)12-16/h2-8,11-12,14H,9-10,13H2,1H3
InChIKeyQQBMTOZPIYOAAG-UHFFFAOYSA-N
XLogP4.95
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.89
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Balovaptan
CID 46200932
8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
CID 138688496
(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
CID 154638742
(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
CID 154638744
8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162676461
6-(2-chlorophenyl)-1-methyl-8-(3-pyridin-3-yloxyprop-1-ynyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 14851856
2-(4-chlorophenyl)-10-methyl-6H-chromeno[3,4-e]pyrazolo[1,5-a]pyrimidine
CID 17757036
4-((5-(5-chloropyridin-2-yl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-6,8-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54585791
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-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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 162648374) is 3-[(3-chlorophenyl)methyl]-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-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Cc1cc(-c2ccc3c(c2)-c2nnc(Cc4cccc(Cl)c4)n2CCO3)ccn1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is QQBMTOZPIYOAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O/c1-15-11-18(7-8-25-15)17-5-6-21-20(14-17)23-27-26-22(28(23)9-10-29-21)13-16-3-2-4-19(24)12-16/h2-8,11-12,14H,9-10,13H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 402.89 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 162648374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).