4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide

C25H19F6N3O3 — CID 18387241

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H19F6N3O3/c1-32-21(35)19-12-18(15-5-3-2-4-6-15)20-22(33-19)37-8-7-34(23(20)36)13-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31/h2-6,9-12H,7-8,13H2,1H3,(H,32,35)
InChIKeyZTEROKYWZPGHFL-UHFFFAOYSA-N
MW523.43 g/mol
LogP5.18
Rot. Bonds4

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide (PubChem CID 18387241) has the molecular formula C25H19F6N3O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
PubChem CID18387241
Molecular FormulaC25H19F6N3O3
Molecular Weight523.43 g/mol
Exact Mass523.13
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide
SMILESCNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H19F6N3O3/c1-32-21(35)19-12-18(15-5-3-2-4-6-15)20-22(33-19)37-8-7-34(23(20)36)13-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31/h2-6,9-12H,7-8,13H2,1H3,(H,32,35)
InChIKeyZTEROKYWZPGHFL-UHFFFAOYSA-N
XLogP5.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide (CID 18387241) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide is CNC(=O)c1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
The InChIKey is ZTEROKYWZPGHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O3/c1-32-21(35)19-12-18(15-5-3-2-4-6-15)20-22(33-19)37-8-7-34(23(20)36)13-14-9-16(24(26,27)28)11-17(10-14)25(29,30)31/h2-6,9-12H,7-8,13H2,1H3,(H,32,35).
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide has a molecular weight of 523.43 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-oxo-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-8-carboxamide is sourced from PubChem (CID 18387241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).