4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C21H17F3N4O3 — CID 71183157

IUPAC4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OCC(F)(F)F)nc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)13-31-19-5-3-15(11-27-19)14-2-4-17-16(10-14)20(29)28(8-9-30-17)12-18-25-6-1-7-26-18/h1-7,10-11H,8-9,12-13H2
InChIKeySCCKSUYZPHOUEO-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.51
Rot. Bonds5

About 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183157) has the molecular formula C21H17F3N4O3 and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183157
Molecular FormulaC21H17F3N4O3
Molecular Weight430.39 g/mol
Exact Mass430.13
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OCC(F)(F)F)nc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H17F3N4O3/c22-21(23,24)13-31-19-5-3-15(11-27-19)14-2-4-17-16(10-14)20(29)28(8-9-30-17)12-18-25-6-1-7-26-18/h1-7,10-11H,8-9,12-13H2
InChIKeySCCKSUYZPHOUEO-UHFFFAOYSA-N
XLogP3.51
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183157) is 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OCC(F)(F)F)nc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is SCCKSUYZPHOUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3/c22-21(23,24)13-31-19-5-3-15(11-27-19)14-2-4-17-16(10-14)20(29)28(8-9-30-17)12-18-25-6-1-7-26-18/h1-7,10-11H,8-9,12-13H2.
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 430.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)-7-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).