4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C23H16F6N2O2 — CID 11213473

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESO=C1c2c(-c3ccccc3)ccnc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N2O2/c24-22(25,26)16-10-14(11-17(12-16)23(27,28)29)13-31-8-9-33-20-19(21(31)32)18(6-7-30-20)15-4-2-1-3-5-15/h1-7,10-12H,8-9,13H2
InChIKeyXCBWMEKXEMHYJM-UHFFFAOYSA-N
MW466.38 g/mol
LogP5.82
Rot. Bonds3

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 11213473) has the molecular formula C23H16F6N2O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID11213473
Molecular FormulaC23H16F6N2O2
Molecular Weight466.38 g/mol
Exact Mass466.11
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESO=C1c2c(-c3ccccc3)ccnc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H16F6N2O2/c24-22(25,26)16-10-14(11-17(12-16)23(27,28)29)13-31-8-9-33-20-19(21(31)32)18(6-7-30-20)15-4-2-1-3-5-15/h1-7,10-12H,8-9,13H2
InChIKeyXCBWMEKXEMHYJM-UHFFFAOYSA-N
XLogP5.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 11213473) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is O=C1c2c(-c3ccccc3)ccnc2OCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is XCBWMEKXEMHYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O2/c24-22(25,26)16-10-14(11-17(12-16)23(27,28)29)13-31-8-9-33-20-19(21(31)32)18(6-7-30-20)15-4-2-1-3-5-15/h1-7,10-12H,8-9,13H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 466.38 g/mol, XLogP of 5.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 11213473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).