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

C21H17F2N3O3 — CID 71183156

IUPAC7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H17F2N3O3/c22-21(23)29-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(27)26(10-11-28-18)13-19-24-8-1-9-25-19/h1-9,12,21H,10-11,13H2
InChIKeyNJAGDEVRCZCZHH-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.78
Rot. Bonds5

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

7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 71183156) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID71183156
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3ccc(OC(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H17F2N3O3/c22-21(23)29-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(27)26(10-11-28-18)13-19-24-8-1-9-25-19/h1-9,12,21H,10-11,13H2
InChIKeyNJAGDEVRCZCZHH-UHFFFAOYSA-N
XLogP3.78
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Related Compounds

Eleclazine
CID 71183216
Sun 8399
CID 131339
[4-(4-Methoxyphenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950864
(4-Pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethoxy)phenyl]phenyl]methanone
CID 15951399
3-Chloro-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18327916
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
3-chloro-4-[4-(4-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one;hydrochloride
CID 45263277
(S)-N-(2-methoxyethyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886116
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
2,2,2-trifluoro-1-[4-(7-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]ethanone
CID 59604449
4-[(3-Fluoropyridin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183270

Frequently Asked Questions

What is the IUPAC name of 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 71183156) is 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3ccc(OC(F)F)cc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is NJAGDEVRCZCZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c22-21(23)29-16-5-2-14(3-6-16)15-4-7-18-17(12-15)20(27)26(10-11-28-18)13-19-24-8-1-9-25-19/h1-9,12,21H,10-11,13H2.
What are the key properties of 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 397.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(difluoromethoxy)phenyl]-4-(pyrimidin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 71183156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).