7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C22H19F3N2O2 — CID 42480247

IUPAC7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)18-5-3-4-15(10-18)13-27-8-9-29-21-17(14-27)11-16(12-20(21)28)19-6-1-2-7-26-19/h1-7,10-12,28H,8-9,13-14H2
InChIKeyIMHLYTMIVBXAJK-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.87
Rot. Bonds3

About 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 42480247) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID42480247
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)18-5-3-4-15(10-18)13-27-8-9-29-21-17(14-27)11-16(12-20(21)28)19-6-1-2-7-26-19/h1-7,10-12,28H,8-9,13-14H2
InChIKeyIMHLYTMIVBXAJK-UHFFFAOYSA-N
XLogP4.87
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Related Compounds

4-[(3-chlorophenyl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42172190
4-[(3-methylquinoxalin-2-yl)methyl]-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42163192
7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42539369
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
4-[(3,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26277458
4-[(2,6-difluorophenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42172091
ethyl 4-(9-hydroxy-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)piperidine-1-carboxylate
CID 42276975
7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26356196
7-(3-chlorophenyl)-4-[(1-ethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56758410
7-(5-chloro-2-pyridinyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56741707
5-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 53366342
7-(5-chloro-2-pyridinyl)-9-methoxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42273419

Frequently Asked Questions

What is the IUPAC name of 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 42480247) is 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is IMHLYTMIVBXAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c23-22(24,25)18-5-3-4-15(10-18)13-27-8-9-29-21-17(14-27)11-16(12-20(21)28)19-6-1-2-7-26-19/h1-7,10-12,28H,8-9,13-14H2.
What are the key properties of 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 400.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 42480247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).