pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C21H16F3N3O3 — CID 71183040

IUPACpyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1cnccn1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-17-4-1-14(2-5-17)15-3-6-19-16(11-15)13-27(9-10-29-19)20(28)18-12-25-7-8-26-18/h1-8,11-12H,9-10,13H2
InChIKeyLRPXFCIACYZBAP-UHFFFAOYSA-N
MW415.37 g/mol
LogP4.08
Rot. Bonds3

About pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 71183040) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Namepyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID71183040
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Namepyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESO=C(c1cnccn1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C21H16F3N3O3/c22-21(23,24)30-17-4-1-14(2-5-17)15-3-6-19-16(11-15)13-27(9-10-29-19)20(28)18-12-25-7-8-26-18/h1-8,11-12H,9-10,13H2
InChIKeyLRPXFCIACYZBAP-UHFFFAOYSA-N
XLogP4.08
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 71183040) is pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is O=C(c1cnccn1)N1CCOc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1.
What is the InChIKey of pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is LRPXFCIACYZBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c22-21(23,24)30-17-4-1-14(2-5-17)15-3-6-19-16(11-15)13-27(9-10-29-19)20(28)18-12-25-7-8-26-18/h1-8,11-12H,9-10,13H2.
What are the key properties of pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 415.37 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazin-2-yl-[7-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 71183040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).