3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

C13H14BrFN2O3 — CID 122017991

IUPAC3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2cc(Br)cc(F)c2C1
InChIInChI=1S/C13H14BrFN2O3/c14-9-5-8-2-4-17(7-10(8)11(15)6-9)13(20)16-3-1-12(18)19/h5-6H,1-4,7H2,(H,16,20)(H,18,19)
InChIKeyRLVURLNSZPHTIZ-UHFFFAOYSA-N
MW345.17 g/mol
LogP2.13
Rot. Bonds3

About 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid

3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (PubChem CID 122017991) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
PubChem CID122017991
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC Name3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCc2cc(Br)cc(F)c2C1
InChIInChI=1S/C13H14BrFN2O3/c14-9-5-8-2-4-17(7-10(8)11(15)6-9)13(20)16-3-1-12(18)19/h5-6H,1-4,7H2,(H,16,20)(H,18,19)
InChIKeyRLVURLNSZPHTIZ-UHFFFAOYSA-N
XLogP2.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid (CID 122017991) is 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCc2cc(Br)cc(F)c2C1.
What is the InChIKey of 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
The InChIKey is RLVURLNSZPHTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c14-9-5-8-2-4-17(7-10(8)11(15)6-9)13(20)16-3-1-12(18)19/h5-6H,1-4,7H2,(H,16,20)(H,18,19).
What are the key properties of 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid?
3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid has a molecular weight of 345.17 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122017991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).