tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate

C27H33ClFN3O6 — CID 66997265

About tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate

tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate (PubChem CID 66997265) has the molecular formula C27H33ClFN3O6 and a molecular weight of 550.03 g/mol. Its IUPAC name is tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate
• PubChem CID: 66997265
• Molecular Formula: C27H33ClFN3O6
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.20
• IUPAC Name: tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate
• SMILES: COc1c2c(c(NC(=O)C(C)(C)C)n(CC(=O)OC(C)(C)C)c1=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O
• InChI: InChI=1S/C27H33ClFN3O6/c1-26(2,3)25(36)30-22-16-10-11-31(13-15-8-9-18(29)17(28)12-15)23(34)20(16)21(37-7)24(35)32(22)14-19(33)38-27(4,5)6/h8-9,12H,10-11,13-14H2,1-7H3,(H,30,36)
• InChIKey: XBWAGTAMZNUGAG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate?

The IUPAC name of tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate (CID 66997265) is tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate is COc1c2c(c(NC(=O)C(C)(C)C)n(CC(=O)OC(C)(C)C)c1=O)CCN(Cc1ccc(F)c(Cl)c1)C2=O.

What is the InChIKey of tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate?

The InChIKey is XBWAGTAMZNUGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O6/c1-26(2,3)25(36)30-22-16-10-11-31(13-15-8-9-18(29)17(28)12-15)23(34)20(16)21(37-7)24(35)32(22)14-19(33)38-27(4,5)6/h8-9,12H,10-11,13-14H2,1-7H3,(H,30,36).

What are the key properties of tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate?

tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate has a molecular weight of 550.03 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[(3-chloro-4-fluorophenyl)methyl]-1-(2,2-dimethylpropanoylamino)-4-methoxy-3,5-dioxo-7,8-dihydro-2,6-naphthyridin-2-yl]acetate is sourced from PubChem (CID 66997265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).