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

C26H26FN5O5S — CID 58094252

IUPAC4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)c(F)c3)n2)cc1OC
InChIInChI=1S/C26H26FN5O5S/c1-28-38(34,35)23-6-3-16(14-22(23)36-2)20-13-17-7-8-29-26(33)24(17)25(31-20)30-18-4-5-21(19(27)15-18)32-9-11-37-12-10-32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyXBCAVKIMRYWYCW-UHFFFAOYSA-N
MW539.59 g/mol
LogP3.23
Rot. Bonds7

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

4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 58094252) has the molecular formula C26H26FN5O5S and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID58094252
Molecular FormulaC26H26FN5O5S
Molecular Weight539.59 g/mol
Exact Mass539.16
IUPAC Name4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)c(F)c3)n2)cc1OC
InChIInChI=1S/C26H26FN5O5S/c1-28-38(34,35)23-6-3-16(14-22(23)36-2)20-13-17-7-8-29-26(33)24(17)25(31-20)30-18-4-5-21(19(27)15-18)32-9-11-37-12-10-32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,33)(H,30,31)
InChIKeyXBCAVKIMRYWYCW-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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Related Compounds

Olacaftor
CID 121250885
7-(4-Methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
CID 50924121
5-(Ethylamino)-7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66958829
5-(Cyclopropylamino)-7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methylpyrido[4,3-d]pyrimidin-4-one
CID 66959740
Preparation of (14S)-8-[3-fluoro-5-(2-methylpropoxy)phenyl]-12,12-dimethyl-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139399907
1-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 4833757
2-amino-1-ethyl-7-[3-fluoro-4-[(3-methoxyphenyl)sulfonylamino]phenyl]-N-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
CID 53303455
8-(3-fluoro-4-morpholin-4-ylanilino)-6-(6-methoxy-2-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 58093746
8-[4-(1-methylpiperidin-4-yl)anilino]-6-[3-(trifluoromethoxy)phenyl]-2H-2,7-naphthyridin-1-one
CID 58093773
8-[3-fluoro-4-[(2R)-2-methylmorpholin-4-yl]anilino]-6-(6-methoxy-2-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 58093896
3-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-4-methoxy-N-methylbenzenesulfonamide
CID 58093942
8-[4-(1-ethylpiperidin-4-yl)anilino]-6-(4-fluoro-3-methoxyphenyl)-2H-2,7-naphthyridin-1-one
CID 66887927

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide (CID 58094252) is 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(-c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)c(F)c3)n2)cc1OC.
What is the InChIKey of 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is XBCAVKIMRYWYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5S/c1-28-38(34,35)23-6-3-16(14-22(23)36-2)20-13-17-7-8-29-26(33)24(17)25(31-20)30-18-4-5-21(19(27)15-18)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 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide?
4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-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 4-[1-(3-fluoro-4-morpholin-4-ylanilino)-8-oxo-7H-2,7-naphthyridin-3-yl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 58094252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).