8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione

C24H24FN3O3S — CID 165386523

IUPAC8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
SMILESCOc1ccc(CN2CCc3cc(=O)n(C)c(Nc4ccc(SC)cc4F)c3C2=O)cc1
InChIInChI=1S/C24H24FN3O3S/c1-27-21(29)12-16-10-11-28(14-15-4-6-17(31-2)7-5-15)24(30)22(16)23(27)26-20-9-8-18(32-3)13-19(20)25/h4-9,12-13,26H,10-11,14H2,1-3H3
InChIKeyXDIBQCOYZCWHLD-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.20
Rot. Bonds6

About 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione

8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione (PubChem CID 165386523) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione.

Molecular Properties

Compound Name8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
PubChem CID165386523
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione
SMILESCOc1ccc(CN2CCc3cc(=O)n(C)c(Nc4ccc(SC)cc4F)c3C2=O)cc1
InChIInChI=1S/C24H24FN3O3S/c1-27-21(29)12-16-10-11-28(14-15-4-6-17(31-2)7-5-15)24(30)22(16)23(27)26-20-9-8-18(32-3)13-19(20)25/h4-9,12-13,26H,10-11,14H2,1-3H3
InChIKeyXDIBQCOYZCWHLD-UHFFFAOYSA-N
XLogP4.20
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
The IUPAC name of 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione (CID 165386523) is 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione.
What is the SMILES notation for 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
The canonical SMILES for 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione is COc1ccc(CN2CCc3cc(=O)n(C)c(Nc4ccc(SC)cc4F)c3C2=O)cc1.
What is the InChIKey of 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
The InChIKey is XDIBQCOYZCWHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-27-21(29)12-16-10-11-28(14-15-4-6-17(31-2)7-5-15)24(30)22(16)23(27)26-20-9-8-18(32-3)13-19(20)25/h4-9,12-13,26H,10-11,14H2,1-3H3.
What are the key properties of 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione?
8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione has a molecular weight of 453.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-fluoro-4-methylsulfanylanilino)-2-[(4-methoxyphenyl)methyl]-7-methyl-3,4-dihydro-2,7-naphthyridine-1,6-dione is sourced from PubChem (CID 165386523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).