6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

C24H20F3N3O4 — CID 178067502

IUPAC6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CCO2
InChIInChI=1S/C24H20F3N3O4/c1-29-11-16(10-28-29)14-3-4-17-18(12-34-19(17)7-14)15-8-20(32-2)22-21(9-15)33-6-5-30(23(22)31)13-24(25,26)27/h3-4,7-12H,5-6,13H2,1-2H3
InChIKeyRSWJAJZKLUNTPZ-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.91
Rot. Bonds4

About 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one

6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 178067502) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID178067502
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCOc1cc(-c2coc3cc(-c4cnn(C)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CCO2
InChIInChI=1S/C24H20F3N3O4/c1-29-11-16(10-28-29)14-3-4-17-18(12-34-19(17)7-14)15-8-20(32-2)22-21(9-15)33-6-5-30(23(22)31)13-24(25,26)27/h3-4,7-12H,5-6,13H2,1-2H3
InChIKeyRSWJAJZKLUNTPZ-UHFFFAOYSA-N
XLogP4.91
TPSA69.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one (CID 178067502) is 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is COc1cc(-c2coc3cc(-c4cnn(C)c4)ccc23)cc2c1C(=O)N(CC(F)(F)F)CCO2.
What is the InChIKey of 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is RSWJAJZKLUNTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O4/c1-29-11-16(10-28-29)14-3-4-17-18(12-34-19(17)7-14)15-8-20(32-2)22-21(9-15)33-6-5-30(23(22)31)13-24(25,26)27/h3-4,7-12H,5-6,13H2,1-2H3.
What are the key properties of 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one?
6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 471.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-8-[6-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 178067502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).