1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea

C26H27FN4O6 — CID 146633978

About 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea

1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (PubChem CID 146633978) has the molecular formula C26H27FN4O6 and a molecular weight of 510.52 g/mol. Its IUPAC name is 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
• PubChem CID: 146633978
• Molecular Formula: C26H27FN4O6
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.19
• IUPAC Name: 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3)CC[C@H]2CO)C1=O
• InChI: InChI=1S/C26H27FN4O6/c1-28-24(35)29-18-6-8-20-16(12-18)10-11-26(20)23(34)30(25(36)37-26)13-22(33)31-19(14-32)7-9-21(31)15-2-4-17(27)5-3-15/h2-6,8,12,19,21,32H,7,9-11,13-14H2,1H3,(H2,28,29,35)/t19-,21?,26?/m0/s1
• InChIKey: MMLIRCGBRGRDOZ-SFGGNAAOSA-N
• XLogP: 2.42
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

The IUPAC name of 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (CID 146633978) is 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea.

What is the SMILES notation for 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

The canonical SMILES for 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3)CC[C@H]2CO)C1=O.

What is the InChIKey of 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

The InChIKey is MMLIRCGBRGRDOZ-SFGGNAAOSA-N. The full InChI is InChI=1S/C26H27FN4O6/c1-28-24(35)29-18-6-8-20-16(12-18)10-11-26(20)23(34)30(25(36)37-26)13-22(33)31-19(14-32)7-9-21(31)15-2-4-17(27)5-3-15/h2-6,8,12,19,21,32H,7,9-11,13-14H2,1H3,(H2,28,29,35)/t19-,21?,26?/m0/s1.

What are the key properties of 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea has a molecular weight of 510.52 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(5S)-2-(4-fluorophenyl)-5-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is sourced from PubChem (CID 146633978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).