3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione

C19H19FIN3O5 — CID 25072442

IUPAC3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione
SMILESCn1c(Nc2ccc(I)cc2F)c2c(=O)c(OC[C@H](O)CO)cn(C)c2cc1=O
InChIInChI=1S/C19H19FIN3O5/c1-23-7-15(29-9-11(26)8-25)18(28)17-14(23)6-16(27)24(2)19(17)22-13-4-3-10(21)5-12(13)20/h3-7,11,22,25-26H,8-9H2,1-2H3/t11-/m1/s1
InChIKeySXAIPWQICZMZBT-LLVKDONJSA-N
MW515.28 g/mol
LogP1.46
Rot. Bonds6

About 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione

3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione (PubChem CID 25072442) has the molecular formula C19H19FIN3O5 and a molecular weight of 515.28 g/mol. Its IUPAC name is 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione.

Molecular Properties

Compound Name3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione
PubChem CID25072442
Molecular FormulaC19H19FIN3O5
Molecular Weight515.28 g/mol
Exact Mass515.04
IUPAC Name3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione
SMILESCn1c(Nc2ccc(I)cc2F)c2c(=O)c(OC[C@H](O)CO)cn(C)c2cc1=O
InChIInChI=1S/C19H19FIN3O5/c1-23-7-15(29-9-11(26)8-25)18(28)17-14(23)6-16(27)24(2)19(17)22-13-4-3-10(21)5-12(13)20/h3-7,11,22,25-26H,8-9H2,1-2H3/t11-/m1/s1
InChIKeySXAIPWQICZMZBT-LLVKDONJSA-N
XLogP1.46
TPSA105.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.28
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione?
The IUPAC name of 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione (CID 25072442) is 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione.
What is the SMILES notation for 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione?
The canonical SMILES for 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione is Cn1c(Nc2ccc(I)cc2F)c2c(=O)c(OC[C@H](O)CO)cn(C)c2cc1=O.
What is the InChIKey of 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione?
The InChIKey is SXAIPWQICZMZBT-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19FIN3O5/c1-23-7-15(29-9-11(26)8-25)18(28)17-14(23)6-16(27)24(2)19(17)22-13-4-3-10(21)5-12(13)20/h3-7,11,22,25-26H,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione?
3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione has a molecular weight of 515.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2,3-dihydroxypropoxy]-5-(2-fluoro-4-iodoanilino)-1,6-dimethyl-1,6-naphthyridine-4,7-dione is sourced from PubChem (CID 25072442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).