4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C20H17F2NO2S — CID 26324387

IUPAC4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccs2)cc2c1OCCN(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C20H17F2NO2S/c21-16-4-3-13(17(22)10-16)11-23-5-6-25-20-15(12-23)8-14(9-18(20)24)19-2-1-7-26-19/h1-4,7-10,24H,5-6,11-12H2
InChIKeyOOGMQBANDVYAGH-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.79
Rot. Bonds3

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

4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 26324387) has the molecular formula C20H17F2NO2S and a molecular weight of 373.42 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID26324387
Molecular FormulaC20H17F2NO2S
Molecular Weight373.42 g/mol
Exact Mass373.09
IUPAC Name4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESOc1cc(-c2cccs2)cc2c1OCCN(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C20H17F2NO2S/c21-16-4-3-13(17(22)10-16)11-23-5-6-25-20-15(12-23)8-14(9-18(20)24)19-2-1-7-26-19/h1-4,7-10,24H,5-6,11-12H2
InChIKeyOOGMQBANDVYAGH-UHFFFAOYSA-N
XLogP4.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

7-(1,3-benzothiazol-2-yl)-4-[(2,4-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26321870
4-(1-benzothiophen-2-ylmethyl)-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42429926
4-[(3-chlorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26344351
4-[(2,4-difluorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepine
CID 26343370
4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738140
7-(1,3-benzothiazol-2-yl)-4-[(3-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42539369
7-(1,3-benzothiazol-2-yl)-4-[(2-chlorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26341209
4-[(4-hydroxyphenyl)methyl]-7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738340
4-benzyl-7-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 42480249
7-(1,3-benzothiazol-2-yl)-4-(quinolin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 26356196
4-(2-fluoroethyl)-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56760529
1-[(2,4-difluorophenyl)methyl]-4-methylpiperazine
CID 763846

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 26324387) is 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Oc1cc(-c2cccs2)cc2c1OCCN(Cc1ccc(F)cc1F)C2.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is OOGMQBANDVYAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2S/c21-16-4-3-13(17(22)10-16)11-23-5-6-25-20-15(12-23)8-14(9-18(20)24)19-2-1-7-26-19/h1-4,7-10,24H,5-6,11-12H2.
What are the key properties of 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 373.42 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 26324387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).