(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone

C17H23FN2O — CID 139311596

IUPAC(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone
SMILESCC1([C@H](N)C(=O)N2Cc3ccc(F)cc3C2)CCCCC1
InChIInChI=1S/C17H23FN2O/c1-17(7-3-2-4-8-17)15(19)16(21)20-10-12-5-6-14(18)9-13(12)11-20/h5-6,9,15H,2-4,7-8,10-11,19H2,1H3/t15-/m1/s1
InChIKeyHTMJAHPTKGPGQR-OAHLLOKOSA-N
MW290.38 g/mol
LogP2.97
Rot. Bonds2

About (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone

(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone (PubChem CID 139311596) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone
PubChem CID139311596
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone
SMILESCC1([C@H](N)C(=O)N2Cc3ccc(F)cc3C2)CCCCC1
InChIInChI=1S/C17H23FN2O/c1-17(7-3-2-4-8-17)15(19)16(21)20-10-12-5-6-14(18)9-13(12)11-20/h5-6,9,15H,2-4,7-8,10-11,19H2,1H3/t15-/m1/s1
InChIKeyHTMJAHPTKGPGQR-OAHLLOKOSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone?
The IUPAC name of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone (CID 139311596) is (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone.
What is the SMILES notation for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone?
The canonical SMILES for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone is CC1([C@H](N)C(=O)N2Cc3ccc(F)cc3C2)CCCCC1.
What is the InChIKey of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone?
The InChIKey is HTMJAHPTKGPGQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23FN2O/c1-17(7-3-2-4-8-17)15(19)16(21)20-10-12-5-6-14(18)9-13(12)11-20/h5-6,9,15H,2-4,7-8,10-11,19H2,1H3/t15-/m1/s1.
What are the key properties of (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone?
(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone has a molecular weight of 290.38 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone is sourced from PubChem (CID 139311596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).