(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline

C24H21FN2O4 — CID 174503567

IUPAC(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline
SMILESCC1(C)Cc2c(F)cccc2C(/C(=C\C(=O)O)C(=O)O)=N1.c1ccc2ncccc2c1
InChIInChI=1S/C15H14FNO4.C9H7N/c1-15(2)7-10-8(4-3-5-11(10)16)13(17-15)9(14(20)21)6-12(18)19;1-2-6-9-8(4-1)5-3-7-10-9/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21);1-7H/b9-6+;
InChIKeyVJCHCTDYHUZEDE-MLBSPLJJSA-N
MW420.44 g/mol
LogP4.28
Rot. Bonds3

About (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline

(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline (PubChem CID 174503567) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline.

Molecular Properties

Compound Name(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline
PubChem CID174503567
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline
SMILESCC1(C)Cc2c(F)cccc2C(/C(=C\C(=O)O)C(=O)O)=N1.c1ccc2ncccc2c1
InChIInChI=1S/C15H14FNO4.C9H7N/c1-15(2)7-10-8(4-3-5-11(10)16)13(17-15)9(14(20)21)6-12(18)19;1-2-6-9-8(4-1)5-3-7-10-9/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21);1-7H/b9-6+;
InChIKeyVJCHCTDYHUZEDE-MLBSPLJJSA-N
XLogP4.28
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline?
The IUPAC name of (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline (CID 174503567) is (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline.
What is the SMILES notation for (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline?
The canonical SMILES for (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline is CC1(C)Cc2c(F)cccc2C(/C(=C\C(=O)O)C(=O)O)=N1.c1ccc2ncccc2c1.
What is the InChIKey of (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline?
The InChIKey is VJCHCTDYHUZEDE-MLBSPLJJSA-N. The full InChI is InChI=1S/C15H14FNO4.C9H7N/c1-15(2)7-10-8(4-3-5-11(10)16)13(17-15)9(14(20)21)6-12(18)19;1-2-6-9-8(4-1)5-3-7-10-9/h3-6H,7H2,1-2H3,(H,18,19)(H,20,21);1-7H/b9-6+;.
What are the key properties of (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline?
(E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline has a molecular weight of 420.44 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)but-2-enedioic acid;quinoline is sourced from PubChem (CID 174503567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).