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

C21H17F2N3O2 — CID 71183298

IUPAC7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(C(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H17F2N3O2/c22-20(23)15-4-2-14(3-5-15)16-6-7-18-17(12-16)21(27)26(10-11-28-18)13-19-24-8-1-9-25-19/h1-9,12,20H,10-11,13H2
InChIKeyIJLDRKVBQBONQQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.12
Rot. Bonds4

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

7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183298) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183298
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Name7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(C(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H17F2N3O2/c22-20(23)15-4-2-14(3-5-15)16-6-7-18-17(12-16)21(27)26(10-11-28-18)13-19-24-8-1-9-25-19/h1-9,12,20H,10-11,13H2
InChIKeyIJLDRKVBQBONQQ-UHFFFAOYSA-N
XLogP4.12
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183298) is 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(C(F)F)cc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is IJLDRKVBQBONQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c22-20(23)15-4-2-14(3-5-15)16-6-7-18-17(12-16)21(27)26(10-11-28-18)13-19-24-8-1-9-25-19/h1-9,12,20H,10-11,13H2.
What are the key properties of 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 381.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethyl)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).