5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide

C23H17F3N2O3 — CID 53132952

IUPAC5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C23H17F3N2O3/c1-2-28-18-13-14(21(29)27-16-10-8-15(9-11-16)23(24,25)26)7-12-20(18)31-19-6-4-3-5-17(19)22(28)30/h3-13H,2H2,1H3,(H,27,29)
InChIKeyKPJQRDXJJUIFQZ-UHFFFAOYSA-N
MW426.39 g/mol
LogP5.73
Rot. Bonds3

About 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide

5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 53132952) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound Name5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID53132952
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Name5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCCN1C(=O)c2ccccc2Oc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc21
InChIInChI=1S/C23H17F3N2O3/c1-2-28-18-13-14(21(29)27-16-10-8-15(9-11-16)23(24,25)26)7-12-20(18)31-19-6-4-3-5-17(19)22(28)30/h3-13H,2H2,1H3,(H,27,29)
InChIKeyKPJQRDXJJUIFQZ-UHFFFAOYSA-N
XLogP5.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide (CID 53132952) is 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide is CCN1C(=O)c2ccccc2Oc2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc21.
What is the InChIKey of 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is KPJQRDXJJUIFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-2-28-18-13-14(21(29)27-16-10-8-15(9-11-16)23(24,25)26)7-12-20(18)31-19-6-4-3-5-17(19)22(28)30/h3-13H,2H2,1H3,(H,27,29).
What are the key properties of 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide?
5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 426.39 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-oxo-N-[4-(trifluoromethyl)phenyl]benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 53132952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).