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

C21H16F3N3O3 — CID 162676584

IUPAC4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccccc3OC(F)(F)F)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-18-5-2-1-4-15(18)14-6-7-17-16(12-14)20(28)27(10-11-29-17)13-19-25-8-3-9-26-19/h1-9,12H,10-11,13H2
InChIKeyAAMZATOAJWZWAX-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.08
Rot. Bonds4

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

4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162676584) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID162676584
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccccc3OC(F)(F)F)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-18-5-2-1-4-15(18)14-6-7-17-16(12-14)20(28)27(10-11-29-17)13-19-25-8-3-9-26-19/h1-9,12H,10-11,13H2
InChIKeyAAMZATOAJWZWAX-UHFFFAOYSA-N
XLogP4.08
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
CID 157362355
methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 118292149
4-(pyrimidin-2-ylmethyl)-7-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 153122838
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]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 71183058
4-[(2-fluorophenyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183084
4-(pyridin-2-ylmethyl)-7-[2-[4-(trifluoromethoxy)phenyl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 160765920
3,3-dideuterio-4-[dideuterio(pyrimidin-2-yl)methyl]-7-[2,3,5,6-tetradeuterio-4-(trifluoromethoxy)phenyl]-2H-1,4-benzoxazepin-5-one
CID 140849583
4-[(3-methoxy-2-pyridinyl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183087
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 71183748
4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183515
4-benzyl-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[4,3-f][1,4]oxazepin-5-one
CID 71183341

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162676584) is 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccccc3OC(F)(F)F)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is AAMZATOAJWZWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)30-18-5-2-1-4-15(18)14-6-7-17-16(12-14)20(28)27(10-11-29-17)13-19-25-8-3-9-26-19/h1-9,12H,10-11,13H2.
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 415.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)-7-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162676584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).