3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide

C26H26FN5O5S — CID 58093942

IUPAC3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)c(F)c3)n2)c1
InChIInChI=1S/C26H26FN5O5S/c1-28-38(34,35)18-4-6-23(36-2)19(15-18)21-13-16-7-8-29-26(33)24(16)25(31-21)30-17-3-5-22(20(27)14-17)32-9-11-37-12-10-32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyDHWQQBFILSBSTD-UHFFFAOYSA-N
MW539.59 g/mol
LogP3.23
Rot. Bonds7

About 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide

3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 58093942) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID58093942
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Name3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(OC)c(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)c(F)c3)n2)c1
InChIInChI=1S/C26H26FN5O5S/c1-28-38(34,35)18-4-6-23(36-2)19(15-18)21-13-16-7-8-29-26(33)24(16)25(31-21)30-17-3-5-22(20(27)14-17)32-9-11-37-12-10-32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyDHWQQBFILSBSTD-UHFFFAOYSA-N
XLogP3.23
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide (CID 58093942) is 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(OC)c(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)c(F)c3)n2)c1.
What is the InChIKey of 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is DHWQQBFILSBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c1-28-38(34,35)18-4-6-23(36-2)19(15-18)21-13-16-7-8-29-26(33)24(16)25(31-21)30-17-3-5-22(20(27)14-17)32-9-11-37-12-10-32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,33)(H,30,31).
What are the key properties of 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide?
3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 539.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 58093942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).