8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one

C25H22FN3O4S — CID 155240004

IUPAC8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2c[nH]c(=O)cc12
InChIInChI=1S/C25H22FN3O4S/c1-14-9-15(34(2,31)32)3-4-16(14)19-11-28-25(21-13-27-24(30)10-18(19)21)29-12-20-17-7-8-33-23(17)6-5-22(20)26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyXINQKOUMKUTAMI-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.99
Rot. Bonds5

About 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one

8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one (PubChem CID 155240004) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one.

Molecular Properties

Compound Name8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one
PubChem CID155240004
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one
SMILESCc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2c[nH]c(=O)cc12
InChIInChI=1S/C25H22FN3O4S/c1-14-9-15(34(2,31)32)3-4-16(14)19-11-28-25(21-13-27-24(30)10-18(19)21)29-12-20-17-7-8-33-23(17)6-5-22(20)26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyXINQKOUMKUTAMI-UHFFFAOYSA-N
XLogP3.99
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one?
The IUPAC name of 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one (CID 155240004) is 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one.
What is the SMILES notation for 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one?
The canonical SMILES for 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one is Cc1cc(S(C)(=O)=O)ccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2c[nH]c(=O)cc12.
What is the InChIKey of 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one?
The InChIKey is XINQKOUMKUTAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-14-9-15(34(2,31)32)3-4-16(14)19-11-28-25(21-13-27-24(30)10-18(19)21)29-12-20-17-7-8-33-23(17)6-5-22(20)26/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one?
8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one has a molecular weight of 479.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(2-methyl-4-methylsulfonylphenyl)-2H-2,7-naphthyridin-3-one is sourced from PubChem (CID 155240004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).