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

C21H15F4N3O3 — CID 162665701

IUPAC7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3F)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H15F4N3O3/c22-17-11-14(31-21(23,24)25)3-4-15(17)13-2-5-18-16(10-13)20(29)28(8-9-30-18)12-19-26-6-1-7-27-19/h1-7,10-11H,8-9,12H2
InChIKeyGNPONOFSKGLBGY-UHFFFAOYSA-N
MW433.36 g/mol
LogP4.22
Rot. Bonds4

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

7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162665701) has the molecular formula C21H15F4N3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID162665701
Molecular FormulaC21H15F4N3O3
Molecular Weight433.36 g/mol
Exact Mass433.10
IUPAC Name7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)(F)F)cc3F)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H15F4N3O3/c22-17-11-14(31-21(23,24)25)3-4-15(17)13-2-5-18-16(10-13)20(29)28(8-9-30-18)12-19-26-6-1-7-27-19/h1-7,10-11H,8-9,12H2
InChIKeyGNPONOFSKGLBGY-UHFFFAOYSA-N
XLogP4.22
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162665701) is 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)(F)F)cc3F)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is GNPONOFSKGLBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N3O3/c22-17-11-14(31-21(23,24)25)3-4-15(17)13-2-5-18-16(10-13)20(29)28(8-9-30-18)12-19-26-6-1-7-27-19/h1-7,10-11H,8-9,12H2.
What are the key properties of 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 433.36 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-fluoro-4-(trifluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162665701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).