tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C28H38FN3O6S — CID 71181501

About tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 71181501) has the molecular formula C28H38FN3O6S and a molecular weight of 563.69 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 71181501
• Molecular Formula: C28H38FN3O6S
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.25
• IUPAC Name: tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COc1ccc2ncc(F)c(C(O)CC34CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(CC3)CS4)c2n1
• InChI: InChI=1S/C28H38FN3O6S/c1-25(2,3)37-23(34)32(24(35)38-26(4,5)6)27-10-12-28(13-11-27,39-16-27)14-19(33)21-17(29)15-30-18-8-9-20(36-7)31-22(18)21/h8-9,15,19,33H,10-14,16H2,1-7H3
• InChIKey: UIUMKQNNBSXMJK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 71181501) is tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc2ncc(F)c(C(O)CC34CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(CC3)CS4)c2n1.

What is the InChIKey of tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is UIUMKQNNBSXMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O6S/c1-25(2,3)37-23(34)32(24(35)38-26(4,5)6)27-10-12-28(13-11-27,39-16-27)14-19(33)21-17(29)15-30-18-8-9-20(36-7)31-22(18)21/h8-9,15,19,33H,10-14,16H2,1-7H3.

What are the key properties of tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 563.69 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-2-thiabicyclo[2.2.2]octan-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 71181501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).