2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

C20H20BrFN2O4 — CID 138540667

IUPAC2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3c(F)ccc(C(=O)O)c3C2)ccc1Br
InChIInChI=1S/C20H20BrFN2O4/c1-20(2,3)28-19(27)17-14(21)5-7-16(23-17)24-9-8-11-13(10-24)12(18(25)26)4-6-15(11)22/h4-7H,8-10H2,1-3H3,(H,25,26)
InChIKeyKRLWNVHOACCWBW-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.20
Rot. Bonds3

About 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid

2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (PubChem CID 138540667) has the molecular formula C20H20BrFN2O4 and a molecular weight of 451.29 g/mol. Its IUPAC name is 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
PubChem CID138540667
Molecular FormulaC20H20BrFN2O4
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Name2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3c(F)ccc(C(=O)O)c3C2)ccc1Br
InChIInChI=1S/C20H20BrFN2O4/c1-20(2,3)28-19(27)17-14(21)5-7-16(23-17)24-9-8-11-13(10-24)12(18(25)26)4-6-15(11)22/h4-7H,8-10H2,1-3H3,(H,25,26)
InChIKeyKRLWNVHOACCWBW-UHFFFAOYSA-N
XLogP4.20
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The IUPAC name of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid (CID 138540667) is 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid.
What is the SMILES notation for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The canonical SMILES for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is CC(C)(C)OC(=O)c1nc(N2CCc3c(F)ccc(C(=O)O)c3C2)ccc1Br.
What is the InChIKey of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
The InChIKey is KRLWNVHOACCWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c1-20(2,3)28-19(27)17-14(21)5-7-16(23-17)24-9-8-11-13(10-24)12(18(25)26)4-6-15(11)22/h4-7H,8-10H2,1-3H3,(H,25,26).
What are the key properties of 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid?
2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid has a molecular weight of 451.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]-5-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid is sourced from PubChem (CID 138540667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).