2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C22H18F3N3O2 — CID 71183652

IUPAC2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(Cc1ncccn1)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)18-5-2-15(3-6-18)16-4-7-19-17(12-16)14-28(10-11-30-19)21(29)13-20-26-8-1-9-27-20/h1-9,12H,10-11,13-14H2
InChIKeyKMOUVQLYURRDIU-UHFFFAOYSA-N
MW413.40 g/mol
LogP4.13
Rot. Bonds3

About 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 71183652) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID71183652
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(Cc1ncccn1)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C22H18F3N3O2/c23-22(24,25)18-5-2-15(3-6-18)16-4-7-19-17(12-16)14-28(10-11-30-19)21(29)13-20-26-8-1-9-27-20/h1-9,12H,10-11,13-14H2
InChIKeyKMOUVQLYURRDIU-UHFFFAOYSA-N
XLogP4.13
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 172756929
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71487498
(1-methylimidazol-2-yl)-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 71183295
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol
CID 123441148
2-(3-chlorophenyl)-1-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 172815998
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 71183748
N-(2,2-difluorobut-3-enyl)-4-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzamide
CID 90993994
[7-(3-amino-4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(1,1-difluoroethyl)phenyl]methanone
CID 90951235
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 55586442
2-(2,6-difluorophenyl)-1-[7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 118755354
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 71183652) is 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is O=C(Cc1ncccn1)N1CCOc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is KMOUVQLYURRDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c23-22(24,25)18-5-2-15(3-6-18)16-4-7-19-17(12-16)14-28(10-11-30-19)21(29)13-20-26-8-1-9-27-20/h1-9,12H,10-11,13-14H2.
What are the key properties of 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 413.40 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 71183652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).