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

C21H18F3N3O2 — CID 123441148

IUPAC4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol
SMILESOC1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12,20,28H,10-11,13H2
InChIKeyVBGJNGHJJCIWDT-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.05
Rot. Bonds3

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

4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol (PubChem CID 123441148) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol
PubChem CID123441148
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol
SMILESOC1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12,20,28H,10-11,13H2
InChIKeyVBGJNGHJJCIWDT-UHFFFAOYSA-N
XLogP4.05
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS)-3-(pyrimidin-2-ylmethyl)-9-[4-(trifluoromethyl)phenyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-11-ol
CID 146427866
N-[2-[5-hydroxy-7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-pyrimidin-2-ylacetamide
CID 154499404
2-pyrimidin-2-yl-1-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71183652
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 71183748
7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ol
CID 163771632
1-pyridin-2-yl-2-[7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 71487498
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one;sulfuric acid
CID 157362355
[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl] carbamate
CID 175253908
N-(pyridin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-amine
CID 71150565
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 71203058
methanesulfonic acid;4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 118292149
4-(pyridin-2-ylmethyl)-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183515

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol (CID 123441148) is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol is OC1c2cc(-c3ccc(C(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol?
The InChIKey is VBGJNGHJJCIWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(28)27(10-11-29-18)13-19-25-8-1-9-26-19/h1-9,12,20,28H,10-11,13H2.
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol?
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol has a molecular weight of 401.39 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-5-ol is sourced from PubChem (CID 123441148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).