1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea

C28H29FN4O5 — CID 164706866

IUPAC1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea
SMILESC[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)NC4CC4)ccc32)C1=O
InChIInChI=1S/C28H29FN4O5/c1-16-2-11-23(17-3-5-19(29)6-4-17)33(16)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-21(9-10-22(18)28)31-26(36)30-20-7-8-20/h3-6,9-10,14,16,20,23H,2,7-8,11-13,15H2,1H3,(H2,30,31,36)/t16-,23-,28?/m0/s1
InChIKeyGTOWJCKVJXTOJQ-WRRIYLEZSA-N
MW520.56 g/mol
LogP3.98
Rot. Bonds5

About 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea

1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea (PubChem CID 164706866) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea
PubChem CID164706866
Molecular FormulaC28H29FN4O5
Molecular Weight520.56 g/mol
Exact Mass520.21
IUPAC Name1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea
SMILESC[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)NC4CC4)ccc32)C1=O
InChIInChI=1S/C28H29FN4O5/c1-16-2-11-23(17-3-5-19(29)6-4-17)33(16)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-21(9-10-22(18)28)31-26(36)30-20-7-8-20/h3-6,9-10,14,16,20,23H,2,7-8,11-13,15H2,1H3,(H2,30,31,36)/t16-,23-,28?/m0/s1
InChIKeyGTOWJCKVJXTOJQ-WRRIYLEZSA-N
XLogP3.98
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea (CID 164706866) is 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea is C[C@H]1CC[C@@H](c2ccc(F)cc2)N1C(=O)CN1C(=O)OC2(CCc3cc(NC(=O)NC4CC4)ccc32)C1=O.
What is the InChIKey of 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea?
The InChIKey is GTOWJCKVJXTOJQ-WRRIYLEZSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-16-2-11-23(17-3-5-19(29)6-4-17)33(16)24(34)15-32-25(35)28(38-27(32)37)13-12-18-14-21(9-10-22(18)28)31-26(36)30-20-7-8-20/h3-6,9-10,14,16,20,23H,2,7-8,11-13,15H2,1H3,(H2,30,31,36)/t16-,23-,28?/m0/s1.
What are the key properties of 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea?
1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea has a molecular weight of 520.56 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-[2-[(2S,5S)-2-(4-fluorophenyl)-5-methylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]urea is sourced from PubChem (CID 164706866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).