2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

C20H14F3N3O2 — CID 134807702

IUPAC2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3ccccc3)nc2OCCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N3O2/c21-20(22,23)14-7-4-8-15(11-14)26-9-10-28-18-16(19(26)27)12-24-17(25-18)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2
InChIKeyJRERLGYRIGSERJ-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.20
Rot. Bonds2

About 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one

2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (PubChem CID 134807702) has the molecular formula C20H14F3N3O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
PubChem CID134807702
Molecular FormulaC20H14F3N3O2
Molecular Weight385.35 g/mol
Exact Mass385.10
IUPAC Name2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
SMILESO=C1c2cnc(-c3ccccc3)nc2OCCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H14F3N3O2/c21-20(22,23)14-7-4-8-15(11-14)26-9-10-28-18-16(19(26)27)12-24-17(25-18)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2
InChIKeyJRERLGYRIGSERJ-UHFFFAOYSA-N
XLogP4.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The IUPAC name of 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one (CID 134807702) is 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one.
What is the SMILES notation for 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The canonical SMILES for 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is O=C1c2cnc(-c3ccccc3)nc2OCCN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
The InChIKey is JRERLGYRIGSERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2/c21-20(22,23)14-7-4-8-15(11-14)26-9-10-28-18-16(19(26)27)12-24-17(25-18)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2.
What are the key properties of 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one?
2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one has a molecular weight of 385.35 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one is sourced from PubChem (CID 134807702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).