4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one

C20H15F3N4O3 — CID 71183058

IUPAC4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESO=C1c2nc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)30-14-4-2-13(3-5-14)15-6-7-16-18(26-15)19(28)27(10-11-29-16)12-17-24-8-1-9-25-17/h1-9H,10-12H2
InChIKeyFKDBXQIOIAQDKC-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.47
Rot. Bonds4

About 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one

4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (PubChem CID 71183058) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
PubChem CID71183058
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
SMILESO=C1c2nc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1
InChIInChI=1S/C20H15F3N4O3/c21-20(22,23)30-14-4-2-13(3-5-14)15-6-7-16-18(26-15)19(28)27(10-11-29-16)12-17-24-8-1-9-25-17/h1-9H,10-12H2
InChIKeyFKDBXQIOIAQDKC-UHFFFAOYSA-N
XLogP3.47
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.47
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-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The IUPAC name of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one (CID 71183058) is 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is O=C1c2nc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1.
What is the InChIKey of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
The InChIKey is FKDBXQIOIAQDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-20(22,23)30-14-4-2-13(3-5-14)15-6-7-16-18(26-15)19(28)27(10-11-29-16)12-17-24-8-1-9-25-17/h1-9H,10-12H2.
What are the key properties of 4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one?
4-(pyrimidin-2-ylmethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one has a molecular weight of 416.36 g/mol, XLogP of 3.47, 4 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-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one is sourced from PubChem (CID 71183058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).