4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

C25H20F6N2O3 — CID 15896161

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H20F6N2O3/c1-35-14-19-12-20(16-5-3-2-4-6-16)21-22(32-19)36-8-7-33(23(21)34)13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyMLCAUFVIKAJZHS-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.97
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (PubChem CID 15896161) has the molecular formula C25H20F6N2O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
PubChem CID15896161
Molecular FormulaC25H20F6N2O3
Molecular Weight510.43 g/mol
Exact Mass510.14
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one
SMILESCOCc1cc(-c2ccccc2)c2c(n1)OCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H20F6N2O3/c1-35-14-19-12-20(16-5-3-2-4-6-16)21-22(32-19)36-8-7-33(23(21)34)13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12H,7-8,13-14H2,1H3
InChIKeyMLCAUFVIKAJZHS-UHFFFAOYSA-N
XLogP5.97
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one (CID 15896161) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-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]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is COCc1cc(-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]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
The InChIKey is MLCAUFVIKAJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O3/c1-35-14-19-12-20(16-5-3-2-4-6-16)21-22(32-19)36-8-7-33(23(21)34)13-15-9-17(24(26,27)28)11-18(10-15)25(29,30)31/h2-6,9-12H,7-8,13-14H2,1H3.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one has a molecular weight of 510.43 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(methoxymethyl)-6-phenyl-2,3-dihydropyrido[3,2-f][1,4]oxazepin-5-one is sourced from PubChem (CID 15896161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).