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

C21H15F3N4O3 — CID 134808290

IUPAC3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2ncc3c(n2)OCCN(c2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)14-5-2-6-15(10-14)28-7-8-31-19-16(20(28)30)11-26-18(27-19)13-4-1-3-12(9-13)17(25)29/h1-6,9-11H,7-8H2,(H2,25,29)
InChIKeyHFHKYUJRULZKCM-UHFFFAOYSA-N
MW428.37 g/mol
LogP3.30
Rot. Bonds3

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

3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide (PubChem CID 134808290) has the molecular formula C21H15F3N4O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide.

Molecular Properties

Compound Name3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
PubChem CID134808290
Molecular FormulaC21H15F3N4O3
Molecular Weight428.37 g/mol
Exact Mass428.11
IUPAC Name3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide
SMILESNC(=O)c1cccc(-c2ncc3c(n2)OCCN(c2cccc(C(F)(F)F)c2)C3=O)c1
InChIInChI=1S/C21H15F3N4O3/c22-21(23,24)14-5-2-6-15(10-14)28-7-8-31-19-16(20(28)30)11-26-18(27-19)13-4-1-3-12(9-13)17(25)29/h1-6,9-11H,7-8H2,(H2,25,29)
InChIKeyHFHKYUJRULZKCM-UHFFFAOYSA-N
XLogP3.30
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
The IUPAC name of 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide (CID 134808290) is 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide.
What is the SMILES notation for 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
The canonical SMILES for 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide is NC(=O)c1cccc(-c2ncc3c(n2)OCCN(c2cccc(C(F)(F)F)c2)C3=O)c1.
What is the InChIKey of 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
The InChIKey is HFHKYUJRULZKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3/c22-21(23,24)14-5-2-6-15(10-14)28-7-8-31-19-16(20(28)30)11-26-18(27-19)13-4-1-3-12(9-13)17(25)29/h1-6,9-11H,7-8H2,(H2,25,29).
What are the key properties of 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide?
3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide has a molecular weight of 428.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-oxo-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-2-yl]benzamide is sourced from PubChem (CID 134808290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).