ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate

C29H38ClFN2O4Si — CID 58334706

IUPACethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(Cc3cccc(Cl)c3F)cnc2c1=O
InChIInChI=1S/C29H38ClFN2O4Si/c1-9-36-28(35)21-16-33(24(18(2)3)17-37-38(7,8)29(4,5)6)23-14-19(15-32-26(23)27(21)34)13-20-11-10-12-22(30)25(20)31/h10-12,14-16,18,24H,9,13,17H2,1-8H3/t24-/m1/s1
InChIKeyXZDGIHBOBSBRBW-XMMPIXPASA-N
MW561.17 g/mol
LogP7.18
Rot. Bonds9

About ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 58334706) has the molecular formula C29H38ClFN2O4Si and a molecular weight of 561.17 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID58334706
Molecular FormulaC29H38ClFN2O4Si
Molecular Weight561.17 g/mol
Exact Mass560.23
IUPAC Nameethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(Cc3cccc(Cl)c3F)cnc2c1=O
InChIInChI=1S/C29H38ClFN2O4Si/c1-9-36-28(35)21-16-33(24(18(2)3)17-37-38(7,8)29(4,5)6)23-14-19(15-32-26(23)27(21)34)13-20-11-10-12-22(30)25(20)31/h10-12,14-16,18,24H,9,13,17H2,1-8H3/t24-/m1/s1
InChIKeyXZDGIHBOBSBRBW-XMMPIXPASA-N
XLogP7.18
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.17
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate (CID 58334706) is ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2cc(Cc3cccc(Cl)c3F)cnc2c1=O.
What is the InChIKey of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is XZDGIHBOBSBRBW-XMMPIXPASA-N. The full InChI is InChI=1S/C29H38ClFN2O4Si/c1-9-36-28(35)21-16-33(24(18(2)3)17-37-38(7,8)29(4,5)6)23-14-19(15-32-26(23)27(21)34)13-20-11-10-12-22(30)25(20)31/h10-12,14-16,18,24H,9,13,17H2,1-8H3/t24-/m1/s1.
What are the key properties of ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 561.17 g/mol, XLogP of 7.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 58334706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).