2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C19H18FNO4 — CID 166288957

IUPAC2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2F)OCCO3)Cc2ccccc21
InChIInChI=1S/C19H18FNO4/c20-17-13(5-6-16-18(17)25-8-7-24-16)10-21-9-12-3-1-2-4-14(12)15(11-21)19(22)23/h1-6,15H,7-11H2,(H,22,23)
InChIKeyXKFNTVNTGDVWEN-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.78
Rot. Bonds3

About 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 166288957) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID166288957
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc3c(c2F)OCCO3)Cc2ccccc21
InChIInChI=1S/C19H18FNO4/c20-17-13(5-6-16-18(17)25-8-7-24-16)10-21-9-12-3-1-2-4-14(12)15(11-21)19(22)23/h1-6,15H,7-11H2,(H,22,23)
InChIKeyXKFNTVNTGDVWEN-UHFFFAOYSA-N
XLogP2.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 166288957) is 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is O=C(O)C1CN(Cc2ccc3c(c2F)OCCO3)Cc2ccccc21.
What is the InChIKey of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is XKFNTVNTGDVWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-17-13(5-6-16-18(17)25-8-7-24-16)10-21-9-12-3-1-2-4-14(12)15(11-21)19(22)23/h1-6,15H,7-11H2,(H,22,23).
What are the key properties of 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 343.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 166288957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).