4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile

C20H17FN4O2S — CID 167037218

IUPAC4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile
SMILESCOc1cccc(-c2c3c([nH]c(=O)c2C#N)CN(c2scnc2C)CC3)c1F
InChIInChI=1S/C20H17FN4O2S/c1-11-20(28-10-23-11)25-7-6-12-15(9-25)24-19(26)14(8-22)17(12)13-4-3-5-16(27-2)18(13)21/h3-5,10H,6-7,9H2,1-2H3,(H,24,26)
InChIKeyUBUFUQRMMCGTHA-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.39
Rot. Bonds3

About 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile

4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile (PubChem CID 167037218) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile
PubChem CID167037218
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Name4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile
SMILESCOc1cccc(-c2c3c([nH]c(=O)c2C#N)CN(c2scnc2C)CC3)c1F
InChIInChI=1S/C20H17FN4O2S/c1-11-20(28-10-23-11)25-7-6-12-15(9-25)24-19(26)14(8-22)17(12)13-4-3-5-16(27-2)18(13)21/h3-5,10H,6-7,9H2,1-2H3,(H,24,26)
InChIKeyUBUFUQRMMCGTHA-UHFFFAOYSA-N
XLogP3.39
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile (CID 167037218) is 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile is COc1cccc(-c2c3c([nH]c(=O)c2C#N)CN(c2scnc2C)CC3)c1F.
What is the InChIKey of 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile?
The InChIKey is UBUFUQRMMCGTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-11-20(28-10-23-11)25-7-6-12-15(9-25)24-19(26)14(8-22)17(12)13-4-3-5-16(27-2)18(13)21/h3-5,10H,6-7,9H2,1-2H3,(H,24,26).
What are the key properties of 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile?
4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile has a molecular weight of 396.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-3-methoxyphenyl)-7-(4-methyl-1,3-thiazol-5-yl)-2-oxo-1,5,6,8-tetrahydro-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 167037218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).