4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine

C24H18ClF2N3O2 — CID 56834675

IUPAC4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine
SMILES[O-][n+]1ccc2c(-c3ccccc3Cl)cc(N3CCOCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C24H18ClF2N3O2/c25-18-5-2-1-4-15(18)17-14-21(29-10-12-32-13-11-29)28-23-16(17)8-9-30(31)24(23)22-19(26)6-3-7-20(22)27/h1-9,14H,10-13H2
InChIKeyAULVCJWTAUPFBG-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.97
Rot. Bonds3

About 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine

4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine (PubChem CID 56834675) has the molecular formula C24H18ClF2N3O2 and a molecular weight of 453.88 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine
PubChem CID56834675
Molecular FormulaC24H18ClF2N3O2
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine
SMILES[O-][n+]1ccc2c(-c3ccccc3Cl)cc(N3CCOCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C24H18ClF2N3O2/c25-18-5-2-1-4-15(18)17-14-21(29-10-12-32-13-11-29)28-23-16(17)8-9-30(31)24(23)22-19(26)6-3-7-20(22)27/h1-9,14H,10-13H2
InChIKeyAULVCJWTAUPFBG-UHFFFAOYSA-N
XLogP4.97
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine?
The IUPAC name of 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine (CID 56834675) is 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine.
What is the SMILES notation for 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine?
The canonical SMILES for 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine is [O-][n+]1ccc2c(-c3ccccc3Cl)cc(N3CCOCC3)nc2c1-c1c(F)cccc1F.
What is the InChIKey of 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine?
The InChIKey is AULVCJWTAUPFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O2/c25-18-5-2-1-4-15(18)17-14-21(29-10-12-32-13-11-29)28-23-16(17)8-9-30(31)24(23)22-19(26)6-3-7-20(22)27/h1-9,14H,10-13H2.
What are the key properties of 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine?
4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine has a molecular weight of 453.88 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-yl]morpholine is sourced from PubChem (CID 56834675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).