1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one

C23H22Cl2FN3O3 — CID 58393852

IUPAC1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2cc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CC[C@@H](O)C3)ccc2F)c1=O
InChIInChI=1S/C23H22Cl2FN3O3/c1-27-6-7-29(23(27)31)20-10-15(2-3-19(20)26)32-22-17-8-13(24)9-18(25)16(17)11-21(22)28-5-4-14(30)12-28/h2-3,6-10,14,21-22,30H,4-5,11-12H2,1H3/t14-,21+,22+/m1/s1
InChIKeyCEWSSASDVWXYEP-GBSMKCJWSA-N
MW478.35 g/mol
LogP3.73
Rot. Bonds4

About 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one

1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one (PubChem CID 58393852) has the molecular formula C23H22Cl2FN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one
PubChem CID58393852
Molecular FormulaC23H22Cl2FN3O3
Molecular Weight478.35 g/mol
Exact Mass477.10
IUPAC Name1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2cc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CC[C@@H](O)C3)ccc2F)c1=O
InChIInChI=1S/C23H22Cl2FN3O3/c1-27-6-7-29(23(27)31)20-10-15(2-3-19(20)26)32-22-17-8-13(24)9-18(25)16(17)11-21(22)28-5-4-14(30)12-28/h2-3,6-10,14,21-22,30H,4-5,11-12H2,1H3/t14-,21+,22+/m1/s1
InChIKeyCEWSSASDVWXYEP-GBSMKCJWSA-N
XLogP3.73
TPSA59.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one (CID 58393852) is 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2cc(O[C@H]3c4cc(Cl)cc(Cl)c4C[C@@H]3N3CC[C@@H](O)C3)ccc2F)c1=O.
What is the InChIKey of 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one?
The InChIKey is CEWSSASDVWXYEP-GBSMKCJWSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O3/c1-27-6-7-29(23(27)31)20-10-15(2-3-19(20)26)32-22-17-8-13(24)9-18(25)16(17)11-21(22)28-5-4-14(30)12-28/h2-3,6-10,14,21-22,30H,4-5,11-12H2,1H3/t14-,21+,22+/m1/s1.
What are the key properties of 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one?
1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one has a molecular weight of 478.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1S,2S)-4,6-dichloro-2-[(3R)-3-hydroxypyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-fluorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 58393852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).