4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine

C27H25F2N3O3 — CID 56834583

IUPAC4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine
SMILESCc1cc(OCCN2CCOCC2)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIInChI=1S/C27H25F2N3O3/c1-18-16-20(35-15-12-31-10-13-34-14-11-31)3-5-21(18)27-26-24(7-9-32(27)33)22(6-8-30-26)23-4-2-19(28)17-25(23)29/h2-9,16-17H,10-15H2,1H3
InChIKeyWIRJCECLJSKDCS-UHFFFAOYSA-N
MW477.51 g/mol
LogP4.50
Rot. Bonds6

About 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine

4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine (PubChem CID 56834583) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine.

Molecular Properties

Compound Name4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine
PubChem CID56834583
Molecular FormulaC27H25F2N3O3
Molecular Weight477.51 g/mol
Exact Mass477.19
IUPAC Name4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine
SMILESCc1cc(OCCN2CCOCC2)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-]
InChIInChI=1S/C27H25F2N3O3/c1-18-16-20(35-15-12-31-10-13-34-14-11-31)3-5-21(18)27-26-24(7-9-32(27)33)22(6-8-30-26)23-4-2-19(28)17-25(23)29/h2-9,16-17H,10-15H2,1H3
InChIKeyWIRJCECLJSKDCS-UHFFFAOYSA-N
XLogP4.50
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine?
The IUPAC name of 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine (CID 56834583) is 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine.
What is the SMILES notation for 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine?
The canonical SMILES for 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine is Cc1cc(OCCN2CCOCC2)ccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-].
What is the InChIKey of 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine?
The InChIKey is WIRJCECLJSKDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-18-16-20(35-15-12-31-10-13-34-14-11-31)3-5-21(18)27-26-24(7-9-32(27)33)22(6-8-30-26)23-4-2-19(28)17-25(23)29/h2-9,16-17H,10-15H2,1H3.
What are the key properties of 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine?
4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine has a molecular weight of 477.51 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-8-yl]-3-methylphenoxy]ethyl]morpholine is sourced from PubChem (CID 56834583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).