2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

C24H29FN4O5S — CID 118187614

About 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate

2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (PubChem CID 118187614) has the molecular formula C24H29FN4O5S and a molecular weight of 504.58 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• PubChem CID: 118187614
• Molecular Formula: C24H29FN4O5S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate
• SMILES: CC(C)(C)COC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(N1CCCC1=O)C2
• InChI: InChI=1S/C24H29FN4O5S/c1-24(2,3)15-34-23(31)27-17-11-21-20(26-13-17)12-18(28-10-4-5-22(28)30)14-29(21)35(32,33)19-8-6-16(25)7-9-19/h6-9,11,13,18H,4-5,10,12,14-15H2,1-3H3,(H,27,31)
• InChIKey: LCKUWBABSVDUCU-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate (CID 118187614) is 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is CC(C)(C)COC(=O)Nc1cnc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(N1CCCC1=O)C2.

What is the InChIKey of 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

The InChIKey is LCKUWBABSVDUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O5S/c1-24(2,3)15-34-23(31)27-17-11-21-20(26-13-17)12-18(28-10-4-5-22(28)30)14-29(21)35(32,33)19-8-6-16(25)7-9-19/h6-9,11,13,18H,4-5,10,12,14-15H2,1-3H3,(H,27,31).

What are the key properties of 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate?

2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate has a molecular weight of 504.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[5-(4-fluorophenyl)sulfonyl-7-(2-oxopyrrolidin-1-yl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]carbamate is sourced from PubChem (CID 118187614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).