5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

C25H20F6N2O2 — CID 11752273

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1cc(-c2ccccc2)c2c(n1)OCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H20F6N2O2/c1-15-10-20(17-6-3-2-4-7-17)21-22(32-15)35-9-5-8-33(23(21)34)14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h2-4,6-7,10-13H,5,8-9,14H2,1H3
InChIKeyNAQHELVLXUXREV-UHFFFAOYSA-N
MW494.44 g/mol
LogP6.52
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (PubChem CID 11752273) has the molecular formula C25H20F6N2O2 and a molecular weight of 494.44 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-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]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
PubChem CID11752273
Molecular FormulaC25H20F6N2O2
Molecular Weight494.44 g/mol
Exact Mass494.14
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
SMILESCc1cc(-c2ccccc2)c2c(n1)OCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
InChIInChI=1S/C25H20F6N2O2/c1-15-10-20(17-6-3-2-4-7-17)21-22(32-15)35-9-5-8-33(23(21)34)14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h2-4,6-7,10-13H,5,8-9,14H2,1H3
InChIKeyNAQHELVLXUXREV-UHFFFAOYSA-N
XLogP6.52
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 56.52
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]-9-methyl-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]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one (CID 11752273) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-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]-9-methyl-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]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is Cc1cc(-c2ccccc2)c2c(n1)OCCCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
The InChIKey is NAQHELVLXUXREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O2/c1-15-10-20(17-6-3-2-4-7-17)21-22(32-15)35-9-5-8-33(23(21)34)14-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h2-4,6-7,10-13H,5,8-9,14H2,1H3.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one?
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one has a molecular weight of 494.44 g/mol, XLogP of 6.52, 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]-9-methyl-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one is sourced from PubChem (CID 11752273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).