2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone

C20H20F3NO4 — CID 136554973

IUPAC2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(O)c3cc(F)ccc32)cc1OC(F)F
InChIInChI=1S/C20H20F3NO4/c1-27-17-7-4-12(9-18(17)28-20(22)23)10-19(26)24-8-2-3-16(25)14-11-13(21)5-6-15(14)24/h4-7,9,11,16,20,25H,2-3,8,10H2,1H3
InChIKeyYWERTNQQZSXXDG-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.84
Rot. Bonds5

About 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone

2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone (PubChem CID 136554973) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
PubChem CID136554973
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCC(O)c3cc(F)ccc32)cc1OC(F)F
InChIInChI=1S/C20H20F3NO4/c1-27-17-7-4-12(9-18(17)28-20(22)23)10-19(26)24-8-2-3-16(25)14-11-13(21)5-6-15(14)24/h4-7,9,11,16,20,25H,2-3,8,10H2,1H3
InChIKeyYWERTNQQZSXXDG-UHFFFAOYSA-N
XLogP3.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
The IUPAC name of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone (CID 136554973) is 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
The canonical SMILES for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone is COc1ccc(CC(=O)N2CCCC(O)c3cc(F)ccc32)cc1OC(F)F.
What is the InChIKey of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
The InChIKey is YWERTNQQZSXXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-27-17-7-4-12(9-18(17)28-20(22)23)10-19(26)24-8-2-3-16(25)14-11-13(21)5-6-15(14)24/h4-7,9,11,16,20,25H,2-3,8,10H2,1H3.
What are the key properties of 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone?
2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone has a molecular weight of 395.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)ethanone is sourced from PubChem (CID 136554973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).