5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C26H22F6N2O2 — CID 18387247

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1cnc2c(c1-c1ccccc1)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C)CO2
InChIInChI=1S/C26H22F6N2O2/c1-15-12-34(13-17-8-19(25(27,28)29)10-20(9-17)26(30,31)32)24(35)22-21(18-6-4-3-5-7-18)16(2)11-33-23(22)36-14-15/h3-11,15H,12-14H2,1-2H3
InChIKeyJJIHDHICNDMUCJ-UHFFFAOYSA-N
MW508.46 g/mol
LogP6.77
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 18387247) has the molecular formula C26H22F6N2O2 and a molecular weight of 508.46 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID18387247
Molecular FormulaC26H22F6N2O2
Molecular Weight508.46 g/mol
Exact Mass508.16
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1cnc2c(c1-c1ccccc1)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C)CO2
InChIInChI=1S/C26H22F6N2O2/c1-15-12-34(13-17-8-19(25(27,28)29)10-20(9-17)26(30,31)32)24(35)22-21(18-6-4-3-5-7-18)16(2)11-33-23(22)36-14-15/h3-11,15H,12-14H2,1-2H3
InChIKeyJJIHDHICNDMUCJ-UHFFFAOYSA-N
XLogP6.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 18387247) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is Cc1cnc2c(c1-c1ccccc1)C(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC(C)CO2.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is JJIHDHICNDMUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F6N2O2/c1-15-12-34(13-17-8-19(25(27,28)29)10-20(9-17)26(30,31)32)24(35)22-21(18-6-4-3-5-7-18)16(2)11-33-23(22)36-14-15/h3-11,15H,12-14H2,1-2H3.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 508.46 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,8-dimethyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 18387247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).