4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C26H25F2NO3 — CID 123674863

IUPAC4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCCC(F)(F)Oc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccccc2)CCO3)cc1
InChIInChI=1S/C26H25F2NO3/c1-2-14-26(27,28)32-22-11-8-20(9-12-22)21-10-13-24-23(17-21)25(30)29(15-16-31-24)18-19-6-4-3-5-7-19/h3-13,17H,2,14-16,18H2,1H3
InChIKeyYQOUYKQKEIZCEU-UHFFFAOYSA-N
MW437.49 g/mol
LogP6.16
Rot. Bonds7

About 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 123674863) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID123674863
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCCCC(F)(F)Oc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccccc2)CCO3)cc1
InChIInChI=1S/C26H25F2NO3/c1-2-14-26(27,28)32-22-11-8-20(9-12-22)21-10-13-24-23(17-21)25(30)29(15-16-31-24)18-19-6-4-3-5-7-19/h3-13,17H,2,14-16,18H2,1H3
InChIKeyYQOUYKQKEIZCEU-UHFFFAOYSA-N
XLogP6.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183084
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183341
methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 118292149
7-[4-(trifluoromethoxy)phenyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71503093
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
CID 157362355
4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153122838
7-[4-(trifluoromethoxy)phenyl]-4-[2-(2,5,5-trimethyl-1,4-dioxan-2-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 139491354
4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162676584
4-(pyrimidin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153149500
4-[[3-(pyrrolidin-1-ylmethyl)oxetan-3-yl]methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 144504435
4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 160765920
7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71203069

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 123674863) is 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CCCC(F)(F)Oc1ccc(-c2ccc3c(c2)C(=O)N(Cc2ccccc2)CCO3)cc1.
What is the InChIKey of 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is YQOUYKQKEIZCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-2-14-26(27,28)32-22-11-8-20(9-12-22)21-10-13-24-23(17-21)25(30)29(15-16-31-24)18-19-6-4-3-5-7-19/h3-13,17H,2,14-16,18H2,1H3.
What are the key properties of 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 437.49 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-[4-(1,1-difluorobutoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 123674863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).