4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C24H21F3N2O3 — CID 160765920

IUPAC4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(CCc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-9-6-17(7-10-20)4-5-18-8-11-22-21(15-18)23(30)29(13-14-31-22)16-19-3-1-2-12-28-19/h1-3,6-12,15H,4-5,13-14,16H2
InChIKeyRYRKLNGFXLYZSQ-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.80
Rot. Bonds6

About 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 160765920) has the molecular formula C24H21F3N2O3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID160765920
Molecular FormulaC24H21F3N2O3
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Name4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(CCc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1
InChIInChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-9-6-17(7-10-20)4-5-18-8-11-22-21(15-18)23(30)29(13-14-31-22)16-19-3-1-2-12-28-19/h1-3,6-12,15H,4-5,13-14,16H2
InChIKeyRYRKLNGFXLYZSQ-UHFFFAOYSA-N
XLogP4.80
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

4-(pyrimidin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153149500
4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153122838
4-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183042
7-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 159865503
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-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183515
methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 118292149
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183341
4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183084
4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 162676584
4-[(3-methoxy-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183087

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 160765920) is 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(CCc3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is RYRKLNGFXLYZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3/c25-24(26,27)32-20-9-6-17(7-10-20)4-5-18-8-11-22-21(15-18)23(30)29(13-14-31-22)16-19-3-1-2-12-28-19/h1-3,6-12,15H,4-5,13-14,16H2.
What are the key properties of 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 442.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 160765920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).