(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

C20H19FN2O3 — CID 70357128

IUPAC(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@@H](O)C[C@H](CCn2c(-c3ccc(F)cc3)nc3ccccc32)O1
InChIInChI=1S/C20H19FN2O3/c21-14-7-5-13(6-8-14)20-22-17-3-1-2-4-18(17)23(20)10-9-16-11-15(24)12-19(25)26-16/h1-8,15-16,24H,9-12H2/t15-,16-/m0/s1
InChIKeyPNWDCHXIWFNOGU-HOTGVXAUSA-N
MW354.38 g/mol
LogP3.30
Rot. Bonds4

About (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 70357128) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID70357128
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@@H](O)C[C@H](CCn2c(-c3ccc(F)cc3)nc3ccccc32)O1
InChIInChI=1S/C20H19FN2O3/c21-14-7-5-13(6-8-14)20-22-17-3-1-2-4-18(17)23(20)10-9-16-11-15(24)12-19(25)26-16/h1-8,15-16,24H,9-12H2/t15-,16-/m0/s1
InChIKeyPNWDCHXIWFNOGU-HOTGVXAUSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 19773241
(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 71025930
(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one
CID 54515275
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773230
(4R,6R)-6-[2-[2-cyclobutyl-4,5-bis(4-fluorophenyl)imidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 67944323
(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-(4-phenylpiperazine-1-carbonyl)-5-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 58773028
(4R,6R)-6-[2-[4-bromo-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 151790260
(4R,6R)-6-[2-[3,4-diethyl-2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 54066102
2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773180
2-(4-fluorophenyl)-1-pentylbenzimidazole
CID 19243184
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 70357128) is (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is O=C1C[C@@H](O)C[C@H](CCn2c(-c3ccc(F)cc3)nc3ccccc32)O1.
What is the InChIKey of (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is PNWDCHXIWFNOGU-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-14-7-5-13(6-8-14)20-22-17-3-1-2-4-18(17)23(20)10-9-16-11-15(24)12-19(25)26-16/h1-8,15-16,24H,9-12H2/t15-,16-/m0/s1.
What are the key properties of (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?
(4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 354.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-[2-[2-(4-fluorophenyl)benzimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70357128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).