2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one

C18H17FN2O — CID 145417908

IUPAC2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1C[C@@H](N)Cc1cccc(F)c1
InChIInChI=1S/C18H17FN2O/c1-12-16-7-2-3-8-17(16)18(22)21(12)11-15(20)10-13-5-4-6-14(19)9-13/h2-9,15H,1,10-11,20H2/t15-/m0/s1
InChIKeyJHFLZSFOFPSMNZ-HNNXBMFYSA-N
MW296.35 g/mol
LogP2.82
Rot. Bonds4

About 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one

2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one (PubChem CID 145417908) has the molecular formula C18H17FN2O and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one
PubChem CID145417908
Molecular FormulaC18H17FN2O
Molecular Weight296.35 g/mol
Exact Mass296.13
IUPAC Name2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1C[C@@H](N)Cc1cccc(F)c1
InChIInChI=1S/C18H17FN2O/c1-12-16-7-2-3-8-17(16)18(22)21(12)11-15(20)10-13-5-4-6-14(19)9-13/h2-9,15H,1,10-11,20H2/t15-/m0/s1
InChIKeyJHFLZSFOFPSMNZ-HNNXBMFYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
2-(2-amino-2-phenylethyl)-3-methylideneisoindol-1-one
CID 63120879
2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione
CID 69115427
2-methylpropyl N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propan-2-yl]carbamate
CID 69007216
1-(3-fluorophenyl)-3-methylsulfonylpropan-2-amine
CID 62473637
2-[2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106765
2-[2-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 94106766
1-(2,6-difluorophenyl)-3-(3-fluorophenyl)propan-2-amine
CID 114931874
1-(3-fluorophenyl)-3-propan-2-yloxypropan-2-amine
CID 79574359
1-(3-fluorophenyl)-5-phenoxypentan-2-amine
CID 62936292
2-(1,3-dioxoisoindol-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 26292160
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)ethyl]urea
CID 108875104

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one?
The IUPAC name of 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one (CID 145417908) is 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one.
What is the SMILES notation for 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one?
The canonical SMILES for 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one is C=C1c2ccccc2C(=O)N1C[C@@H](N)Cc1cccc(F)c1.
What is the InChIKey of 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one?
The InChIKey is JHFLZSFOFPSMNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17FN2O/c1-12-16-7-2-3-8-17(16)18(22)21(12)11-15(20)10-13-5-4-6-14(19)9-13/h2-9,15H,1,10-11,20H2/t15-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one?
2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one has a molecular weight of 296.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-(3-fluorophenyl)propyl]-3-methylideneisoindol-1-one is sourced from PubChem (CID 145417908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).