1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one

C19H21F2N3O2 — CID 68904134

IUPAC1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H](c2cccc(F)c2)[C@@H](O)CNC)c2c(F)cccc21
InChIInChI=1S/C19H21F2N3O2/c1-3-23-15-9-5-8-14(21)18(15)24(19(23)26)17(16(25)11-22-2)12-6-4-7-13(20)10-12/h4-10,16-17,22,25H,3,11H2,1-2H3/t16-,17-/m0/s1
InChIKeyCTVFQEBCIXRGTI-IRXDYDNUSA-N
MW361.39 g/mol
LogP2.27
Rot. Bonds6

About 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one

1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one (PubChem CID 68904134) has the molecular formula C19H21F2N3O2 and a molecular weight of 361.39 g/mol. Its IUPAC name is 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one
PubChem CID68904134
Molecular FormulaC19H21F2N3O2
Molecular Weight361.39 g/mol
Exact Mass361.16
IUPAC Name1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one
SMILESCCn1c(=O)n([C@@H](c2cccc(F)c2)[C@@H](O)CNC)c2c(F)cccc21
InChIInChI=1S/C19H21F2N3O2/c1-3-23-15-9-5-8-14(21)18(15)24(19(23)26)17(16(25)11-22-2)12-6-4-7-13(20)10-12/h4-10,16-17,22,25H,3,11H2,1-2H3/t16-,17-/m0/s1
InChIKeyCTVFQEBCIXRGTI-IRXDYDNUSA-N
XLogP2.27
TPSA59.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-1-phenylbenzimidazol-2-one
CID 69158370
(1S,2R)-1-(3-fluorophenyl)-1-indol-1-yl-3-(methylamino)propan-2-ol;hydrochloride
CID 68907902
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(3-propan-2-ylindol-1-yl)propan-2-ol
CID 25253859
(1S,2R)-1-(3-fluorophenyl)-3-(methylamino)-1-(4-methylindol-1-yl)propan-2-ol
CID 45483063
1-(3-tert-butylindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906978
1-(5-chloroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 68906067
(1S,2R)-1-(5-chloro-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol
CID 45139964
1-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;1-[(1S,2R)-1-(3,5-difluorophenyl)-2-hydroxy-3-(methylamino)propyl]-7-fluoro-3,3-dimethylindol-2-one;7-fluoro-1-[(1S,2R)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]-3,3-dimethylindol-2-one
CID 157407018
1-(3-fluorophenyl)-3-(methylamino)-1-(7-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 11616644
(1S,2R)-1-(3-ethyl-2,3-dihydroindol-1-yl)-1-(3-fluorophenyl)-3-(methylamino)propan-2-ol;hydrochloride
CID 45139783
1-(3-fluorophenyl)-3-(methylamino)-1-(5-methyl-2,3-dihydroindol-1-yl)propan-2-ol
CID 11652581
1-tert-butyl-3-[2-hydroxy-3-(methylamino)-1-phenylpropyl]benzimidazol-2-one;hydrochloride
CID 68904633

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one?
The IUPAC name of 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one (CID 68904134) is 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one.
What is the SMILES notation for 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one?
The canonical SMILES for 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one is CCn1c(=O)n([C@@H](c2cccc(F)c2)[C@@H](O)CNC)c2c(F)cccc21.
What is the InChIKey of 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one?
The InChIKey is CTVFQEBCIXRGTI-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H21F2N3O2/c1-3-23-15-9-5-8-14(21)18(15)24(19(23)26)17(16(25)11-22-2)12-6-4-7-13(20)10-12/h4-10,16-17,22,25H,3,11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one?
1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one has a molecular weight of 361.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluoro-3-[(1S,2S)-1-(3-fluorophenyl)-2-hydroxy-3-(methylamino)propyl]benzimidazol-2-one is sourced from PubChem (CID 68904134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).