(1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid

C17H24FNO5 — CID 175609770

IUPAC(1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid
SMILESCN[C@H](C)C1OCCc2cccc(F)c21.O=C(O)CCCC(=O)O
InChIInChI=1S/C12H16FNO.C5H8O4/c1-8(14-2)12-11-9(6-7-15-12)4-3-5-10(11)13;6-4(7)2-1-3-5(8)9/h3-5,8,12,14H,6-7H2,1-2H3;1-3H2,(H,6,7)(H,8,9)/t8-,12?;/m1./s1
InChIKeyLVYHKZSTIMTVGE-CFKUEIMKSA-N
MW341.38 g/mol
LogP2.37
Rot. Bonds6

About (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid

(1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid (PubChem CID 175609770) has the molecular formula C17H24FNO5 and a molecular weight of 341.38 g/mol. Its IUPAC name is (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid.

Molecular Properties

Compound Name(1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid
PubChem CID175609770
Molecular FormulaC17H24FNO5
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Name(1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid
SMILESCN[C@H](C)C1OCCc2cccc(F)c21.O=C(O)CCCC(=O)O
InChIInChI=1S/C12H16FNO.C5H8O4/c1-8(14-2)12-11-9(6-7-15-12)4-3-5-10(11)13;6-4(7)2-1-3-5(8)9/h3-5,8,12,14H,6-7H2,1-2H3;1-3H2,(H,6,7)(H,8,9)/t8-,12?;/m1./s1
InChIKeyLVYHKZSTIMTVGE-CFKUEIMKSA-N
XLogP2.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid?
The IUPAC name of (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid (CID 175609770) is (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid.
What is the SMILES notation for (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid?
The canonical SMILES for (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid is CN[C@H](C)C1OCCc2cccc(F)c21.O=C(O)CCCC(=O)O.
What is the InChIKey of (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid?
The InChIKey is LVYHKZSTIMTVGE-CFKUEIMKSA-N. The full InChI is InChI=1S/C12H16FNO.C5H8O4/c1-8(14-2)12-11-9(6-7-15-12)4-3-5-10(11)13;6-4(7)2-1-3-5(8)9/h3-5,8,12,14H,6-7H2,1-2H3;1-3H2,(H,6,7)(H,8,9)/t8-,12?;/m1./s1.
What are the key properties of (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid?
(1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid has a molecular weight of 341.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine;pentanedioic acid is sourced from PubChem (CID 175609770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).