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

C21H16F3N3O3 — CID 162676870

IUPAC4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3cccc(OC(F)(F)F)c3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-4-1-3-14(11-16)15-5-6-18-17(12-15)20(28)27(9-10-29-18)13-19-25-7-2-8-26-19/h1-8,11-12H,9-10,13H2
InChIKeyMQMMMRWKTIJAPB-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.08
Rot. Bonds4

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

4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 162676870) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID162676870
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2cc(-c3cccc(OC(F)(F)F)c3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-4-1-3-14(11-16)15-5-6-18-17(12-15)20(28)27(9-10-29-18)13-19-25-7-2-8-26-19/h1-8,11-12H,9-10,13H2
InChIKeyMQMMMRWKTIJAPB-UHFFFAOYSA-N
XLogP4.08
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Eleclazine
CID 71183216
Sun 8399
CID 131339
(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
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
4-(Pyridin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183285
4-[(4-Methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183304
4-(2-Pyrimidin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183318

Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 162676870) is 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2cc(-c3cccc(OC(F)(F)F)c3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is MQMMMRWKTIJAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)30-16-4-1-3-14(11-16)15-5-6-18-17(12-15)20(28)27(9-10-29-18)13-19-25-7-2-8-26-19/h1-8,11-12H,9-10,13H2.
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 415.37 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 162676870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).