1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione

C32H33FN2O6 — CID 160585883

About 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione

1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione (PubChem CID 160585883) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione
• PubChem CID: 160585883
• Molecular Formula: C32H33FN2O6
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.23
• IUPAC Name: 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione
• SMILES: COc1cc(C(=O)CCC(=O)c2cc3c(c(-c4ccc(F)c(C)c4)n2)OCC3(C)C)ccc1OC1CCN(C)C1=O
• InChI: InChI=1S/C32H33FN2O6/c1-18-14-20(6-8-22(18)33)29-30-21(32(2,3)17-40-30)16-23(34-29)25(37)10-9-24(36)19-7-11-26(28(15-19)39-5)41-27-12-13-35(4)31(27)38/h6-8,11,14-16,27H,9-10,12-13,17H2,1-5H3
• InChIKey: JTEYSQCJMHMLKB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 95.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione?

The IUPAC name of 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione (CID 160585883) is 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione.

What is the SMILES notation for 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione?

The canonical SMILES for 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2cc3c(c(-c4ccc(F)c(C)c4)n2)OCC3(C)C)ccc1OC1CCN(C)C1=O.

What is the InChIKey of 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione?

The InChIKey is JTEYSQCJMHMLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-18-14-20(6-8-22(18)33)29-30-21(32(2,3)17-40-30)16-23(34-29)25(37)10-9-24(36)19-7-11-26(28(15-19)39-5)41-27-12-13-35(4)31(27)38/h6-8,11,14-16,27H,9-10,12-13,17H2,1-5H3.

What are the key properties of 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione?

1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione has a molecular weight of 560.62 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(4-fluoro-3-methylphenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]-4-[3-methoxy-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]butane-1,4-dione is sourced from PubChem (CID 160585883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).