tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C25H33F2N3O4Si — CID 140773979

About tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 140773979) has the molecular formula C25H33F2N3O4Si and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• PubChem CID: 140773979
• Molecular Formula: C25H33F2N3O4Si
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.22
• IUPAC Name: tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• SMILES: CC[Si](C)(C)c1c(F)cc(NC(=O)C2c3ccc(CO)nc3CCN2C(=O)OC(C)(C)C)cc1F
• InChI: InChI=1S/C25H33F2N3O4Si/c1-7-35(5,6)22-18(26)12-16(13-19(22)27)29-23(32)21-17-9-8-15(14-31)28-20(17)10-11-30(21)24(33)34-25(2,3)4/h8-9,12-13,21,31H,7,10-11,14H2,1-6H3,(H,29,32)
• InChIKey: GHRZATIWWWCKOH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The IUPAC name of tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 140773979) is tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The canonical SMILES for tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC[Si](C)(C)c1c(F)cc(NC(=O)C2c3ccc(CO)nc3CCN2C(=O)OC(C)(C)C)cc1F.

What is the InChIKey of tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The InChIKey is GHRZATIWWWCKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O4Si/c1-7-35(5,6)22-18(26)12-16(13-19(22)27)29-23(32)21-17-9-8-15(14-31)28-20(17)10-11-30(21)24(33)34-25(2,3)4/h8-9,12-13,21,31H,7,10-11,14H2,1-6H3,(H,29,32).

What are the key properties of tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]carbamoyl]-2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 140773979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).