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

C16H22FNO5 — CID 155101041

IUPAC1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid
SMILESCNCC1OCCc2cccc(F)c21.O=C(O)CCCC(=O)O
InChIInChI=1S/C11H14FNO.C5H8O4/c1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12;6-4(7)2-1-3-5(8)9/h2-4,10,13H,5-7H2,1H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyLNHAMIGTJJZMPG-UHFFFAOYSA-N
MW327.35 g/mol
LogP1.98
Rot. Bonds6

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

1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid (PubChem CID 155101041) has the molecular formula C16H22FNO5 and a molecular weight of 327.35 g/mol. Its IUPAC name is 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid.

Molecular Properties

Compound Name1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid
PubChem CID155101041
Molecular FormulaC16H22FNO5
Molecular Weight327.35 g/mol
Exact Mass327.15
IUPAC Name1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid
SMILESCNCC1OCCc2cccc(F)c21.O=C(O)CCCC(=O)O
InChIInChI=1S/C11H14FNO.C5H8O4/c1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12;6-4(7)2-1-3-5(8)9/h2-4,10,13H,5-7H2,1H3;1-3H2,(H,6,7)(H,8,9)
InChIKeyLNHAMIGTJJZMPG-UHFFFAOYSA-N
XLogP1.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid?
The IUPAC name of 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid (CID 155101041) is 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid.
What is the SMILES notation for 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid?
The canonical SMILES for 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid is CNCC1OCCc2cccc(F)c21.O=C(O)CCCC(=O)O.
What is the InChIKey of 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid?
The InChIKey is LNHAMIGTJJZMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO.C5H8O4/c1-13-7-10-11-8(5-6-14-10)3-2-4-9(11)12;6-4(7)2-1-3-5(8)9/h2-4,10,13H,5-7H2,1H3;1-3H2,(H,6,7)(H,8,9).
What are the key properties of 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid?
1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid has a molecular weight of 327.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine;pentanedioic acid is sourced from PubChem (CID 155101041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).