1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea

C27H29FN4O5 — CID 146633775

IUPAC1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3)CCC2(C)C)C1=O
InChIInChI=1S/C27H29FN4O5/c1-26(2)12-11-21(16-4-6-18(28)7-5-16)32(26)22(33)15-31-23(34)27(37-25(31)36)13-10-17-14-19(8-9-20(17)27)30-24(35)29-3/h4-9,14,21H,10-13,15H2,1-3H3,(H2,29,30,35)/t21?,27-/m1/s1
InChIKeyQFLUXPYQAAGHQK-IAIRZMIISA-N
MW508.55 g/mol
LogP3.84
Rot. Bonds4

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

1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (PubChem CID 146633775) has the molecular formula C27H29FN4O5 and a molecular weight of 508.55 g/mol. Its IUPAC name is 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
PubChem CID146633775
Molecular FormulaC27H29FN4O5
Molecular Weight508.55 g/mol
Exact Mass508.21
IUPAC Name1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
SMILESCNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3)CCC2(C)C)C1=O
InChIInChI=1S/C27H29FN4O5/c1-26(2)12-11-21(16-4-6-18(28)7-5-16)32(26)22(33)15-31-23(34)27(37-25(31)36)13-10-17-14-19(8-9-20(17)27)30-24(35)29-3/h4-9,14,21H,10-13,15H2,1-3H3,(H2,29,30,35)/t21?,27-/m1/s1
InChIKeyQFLUXPYQAAGHQK-IAIRZMIISA-N
XLogP3.84
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
The IUPAC name of 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (CID 146633775) is 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-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-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
The canonical SMILES for 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2C(c3ccc(F)cc3)CCC2(C)C)C1=O.
What is the InChIKey of 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
The InChIKey is QFLUXPYQAAGHQK-IAIRZMIISA-N. The full InChI is InChI=1S/C27H29FN4O5/c1-26(2)12-11-21(16-4-6-18(28)7-5-16)32(26)22(33)15-31-23(34)27(37-25(31)36)13-10-17-14-19(8-9-20(17)27)30-24(35)29-3/h4-9,14,21H,10-13,15H2,1-3H3,(H2,29,30,35)/t21?,27-/m1/s1.
What are the key properties of 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?
1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea has a molecular weight of 508.55 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-[2-[5-(4-fluorophenyl)-2,2-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is sourced from PubChem (CID 146633775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).