5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one

C24H18F6N2O3 — CID 22179330

IUPAC5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one
SMILESO=C1c2c(-c3ccccc3)cc[n+]([O-])c2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F6N2O3/c25-23(26,27)17-11-15(12-18(13-17)24(28,29)30)14-31-8-4-10-35-22-20(21(31)33)19(7-9-32(22)34)16-5-2-1-3-6-16/h1-3,5-7,9,11-13H,4,8,10,14H2
InChIKeyQPNSCJHTSSKODF-UHFFFAOYSA-N
MW496.41 g/mol
LogP5.45
Rot. Bonds3

About 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one

5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one (PubChem CID 22179330) has the molecular formula C24H18F6N2O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one
PubChem CID22179330
Molecular FormulaC24H18F6N2O3
Molecular Weight496.41 g/mol
Exact Mass496.12
IUPAC Name5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one
SMILESO=C1c2c(-c3ccccc3)cc[n+]([O-])c2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F6N2O3/c25-23(26,27)17-11-15(12-18(13-17)24(28,29)30)14-31-8-4-10-35-22-20(21(31)33)19(7-9-32(22)34)16-5-2-1-3-6-16/h1-3,5-7,9,11-13H,4,8,10,14H2
InChIKeyQPNSCJHTSSKODF-UHFFFAOYSA-N
XLogP5.45
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.41
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one (CID 22179330) is 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one is O=C1c2c(-c3ccccc3)cc[n+]([O-])c2OCCCN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one?
The InChIKey is QPNSCJHTSSKODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O3/c25-23(26,27)17-11-15(12-18(13-17)24(28,29)30)14-31-8-4-10-35-22-20(21(31)33)19(7-9-32(22)34)16-5-2-1-3-6-16/h1-3,5-7,9,11-13H,4,8,10,14H2.
What are the key properties of 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one?
5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one has a molecular weight of 496.41 g/mol, XLogP of 5.45, 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]-10-oxido-7-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-10-ium-6-one is sourced from PubChem (CID 22179330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).