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4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C19H14F6N2O4 — CID 142799610

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)OC(O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H14F6N2O4/c20-18(21,22)12-3-11(4-13(6-12)19(23,24)25)17(30)27-7-10-2-1-9(16(26)29)5-14(10)31-15(28)8-27/h1-6,15,28H,7-8H2,(H2,26,29)
InChIKeyMTKYEVZVEJEYOD-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.18
Rot. Bonds2

About 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 142799610) has the molecular formula C19H14F6N2O4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID142799610
Molecular FormulaC19H14F6N2O4
Molecular Weight448.32 g/mol
Exact Mass448.09
IUPAC Name4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESNC(=O)c1ccc2c(c1)OC(O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C19H14F6N2O4/c20-18(21,22)12-3-11(4-13(6-12)19(23,24)25)17(30)27-7-10-2-1-9(16(26)29)5-14(10)31-15(28)8-27/h1-6,15,28H,7-8H2,(H2,26,29)
InChIKeyMTKYEVZVEJEYOD-UHFFFAOYSA-N
XLogP3.18
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 142799610) is 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is NC(=O)c1ccc2c(c1)OC(O)CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is MTKYEVZVEJEYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2O4/c20-18(21,22)12-3-11(4-13(6-12)19(23,24)25)17(30)27-7-10-2-1-9(16(26)29)5-14(10)31-15(28)8-27/h1-6,15,28H,7-8H2,(H2,26,29).
What are the key properties of 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 448.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)benzoyl]-2-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 142799610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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