1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane

C52H53BrF2N6O10S2 — CID 158439405

About 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane

1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane (PubChem CID 158439405) has the molecular formula C52H53BrF2N6O10S2 and a molecular weight of 1104.06 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane.

Molecular Properties

• Compound Name: 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane
• PubChem CID: 158439405
• Molecular Formula: C52H53BrF2N6O10S2
• Molecular Weight: 1104.06 g/mol
• Exact Mass: 1102.24
• IUPAC Name: 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane
• SMILES: C#CC1CCCC1.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Cc1ccon1)CC2.COc1cc(C#CC2CCCC2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Cc1ccon1)CC2
• InChI: InChI=1S/C26H26FN3O5S.C19H17BrFN3O5S.C7H10/c1-34-25-14-19(7-6-18-4-2-3-5-18)22(27)15-24(25)30-23-10-12-29(16-20(23)8-9-26(30)31)36(32,33)17-21-11-13-35-28-21;1-28-18-8-14(20)15(21)9-17(18)24-16-4-6-23(10-12(16)2-3-19(24)25)30(26,27)11-13-5-7-29-22-13;1-2-7-5-3-4-6-7/h8-9,11,13-15,18H,2-5,10,12,16-17H2,1H3;2-3,5,7-9H,4,6,10-11H2,1H3;1,7H,3-6H2
• InChIKey: HCPXPGQDGVTHBE-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 189.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.06
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane?

The IUPAC name of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane (CID 158439405) is 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane.

What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane?

The canonical SMILES for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane is C#CC1CCCC1.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Cc1ccon1)CC2.COc1cc(C#CC2CCCC2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Cc1ccon1)CC2.

What is the InChIKey of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane?

The InChIKey is HCPXPGQDGVTHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5S.C19H17BrFN3O5S.C7H10/c1-34-25-14-19(7-6-18-4-2-3-5-18)22(27)15-24(25)30-23-10-12-29(16-20(23)8-9-26(30)31)36(32,33)17-21-11-13-35-28-21;1-28-18-8-14(20)15(21)9-17(18)24-16-4-6-23(10-12(16)2-3-19(24)25)30(26,27)11-13-5-7-29-22-13;1-2-7-5-3-4-6-7/h8-9,11,13-15,18H,2-5,10,12,16-17H2,1H3;2-3,5,7-9H,4,6,10-11H2,1H3;1,7H,3-6H2.

What are the key properties of 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane?

1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane has a molecular weight of 1104.06 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-5-fluoro-2-methoxyphenyl)-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;1-[4-(2-cyclopentylethynyl)-5-fluoro-2-methoxyphenyl]-6-(1,2-oxazol-3-ylmethylsulfonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one;ethynylcyclopentane is sourced from PubChem (CID 158439405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).