2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one

C23H28FN3O3Si — CID 162351003

IUPAC2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one
SMILESCC1(C)OC[C@H](Cn2ccc3cncc(Nc4ccc([Si](C)(C)C)cc4F)c3c2=O)O1
InChIInChI=1S/C23H28FN3O3Si/c1-23(2)29-14-16(30-23)13-27-9-8-15-11-25-12-20(21(15)22(27)28)26-19-7-6-17(10-18(19)24)31(3,4)5/h6-12,16,26H,13-14H2,1-5H3/t16-/m0/s1
InChIKeyRWBAIIZTFFLYMI-INIZCTEOSA-N
MW441.58 g/mol
LogP3.98
Rot. Bonds5

About 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one

2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one (PubChem CID 162351003) has the molecular formula C23H28FN3O3Si and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one.

Molecular Properties

Compound Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one
PubChem CID162351003
Molecular FormulaC23H28FN3O3Si
Molecular Weight441.58 g/mol
Exact Mass441.19
IUPAC Name2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one
SMILESCC1(C)OC[C@H](Cn2ccc3cncc(Nc4ccc([Si](C)(C)C)cc4F)c3c2=O)O1
InChIInChI=1S/C23H28FN3O3Si/c1-23(2)29-14-16(30-23)13-27-9-8-15-11-25-12-20(21(15)22(27)28)26-19-7-6-17(10-18(19)24)31(3,4)5/h6-12,16,26H,13-14H2,1-5H3/t16-/m0/s1
InChIKeyRWBAIIZTFFLYMI-INIZCTEOSA-N
XLogP3.98
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one
CID 175181754
2-[(2S)-2,3-dihydroxypropyl]-8-(2-fluoro-4-methylanilino)-2,6-naphthyridin-1-one
CID 163456255
ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate
CID 59704739
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-iodoisoquinolin-1-one
CID 67203841
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-nitroisoquinolin-1-one
CID 58270428
2-(3-bromo-5-fluorophenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]imidazole
CID 82562364
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1-ethylpyrazin-2-one
CID 113451552
1-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-methylpyrimidine-2,4-dione
CID 712759
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,5,6-trifluoropyridin-2-amine
CID 114156912
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
CID 90959642
3-(4-bromo-2-fluoroanilino)-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]thieno[3,2-c]pyridine-2-carboxamide
CID 59703895
1-N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-fluorobenzene-1,2,4-triamine
CID 140767080

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one?
The IUPAC name of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one (CID 162351003) is 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one.
What is the SMILES notation for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one?
The canonical SMILES for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one is CC1(C)OC[C@H](Cn2ccc3cncc(Nc4ccc([Si](C)(C)C)cc4F)c3c2=O)O1.
What is the InChIKey of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one?
The InChIKey is RWBAIIZTFFLYMI-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28FN3O3Si/c1-23(2)29-14-16(30-23)13-27-9-8-15-11-25-12-20(21(15)22(27)28)26-19-7-6-17(10-18(19)24)31(3,4)5/h6-12,16,26H,13-14H2,1-5H3/t16-/m0/s1.
What are the key properties of 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one?
2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one has a molecular weight of 441.58 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-8-(2-fluoro-4-trimethylsilylanilino)-2,6-naphthyridin-1-one is sourced from PubChem (CID 162351003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).