(E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide

C24H32FN3O4 — CID 126489967

IUPAC(E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide
SMILESC/C(=C\C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(CCF)C(C)C2(O)C1)C(N)=O
InChIInChI=1S/C24H32FN3O4/c1-15-4-5-19(30)11-20(15)23-6-8-28(9-7-25)17(3)24(23,32)12-18(10-16(2)22(26)31)21(13-23)27-14-29/h4-5,10-11,14,17,30,32H,6-9,12-13H2,1-3H3,(H2,26,31)(H,27,29)/b16-10+
InChIKeyTYQHLWHKRRCMGS-MHWRWJLKSA-N
MW445.54 g/mol
LogP1.96
Rot. Bonds7

About (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide

(E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide (PubChem CID 126489967) has the molecular formula C24H32FN3O4 and a molecular weight of 445.54 g/mol. Its IUPAC name is (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide
PubChem CID126489967
Molecular FormulaC24H32FN3O4
Molecular Weight445.54 g/mol
Exact Mass445.24
IUPAC Name(E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide
SMILESC/C(=C\C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(CCF)C(C)C2(O)C1)C(N)=O
InChIInChI=1S/C24H32FN3O4/c1-15-4-5-19(30)11-20(15)23-6-8-28(9-7-25)17(3)24(23,32)12-18(10-16(2)22(26)31)21(13-23)27-14-29/h4-5,10-11,14,17,30,32H,6-9,12-13H2,1-3H3,(H2,26,31)(H,27,29)/b16-10+
InChIKeyTYQHLWHKRRCMGS-MHWRWJLKSA-N
XLogP1.96
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide (CID 126489967) is (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide is C/C(=C\C1=C(NC=O)CC2(c3cc(O)ccc3C)CCN(CCF)C(C)C2(O)C1)C(N)=O.
What is the InChIKey of (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide?
The InChIKey is TYQHLWHKRRCMGS-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H32FN3O4/c1-15-4-5-19(30)11-20(15)23-6-8-28(9-7-25)17(3)24(23,32)12-18(10-16(2)22(26)31)21(13-23)27-14-29/h4-5,10-11,14,17,30,32H,6-9,12-13H2,1-3H3,(H2,26,31)(H,27,29)/b16-10+.
What are the key properties of (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide?
(E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide has a molecular weight of 445.54 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-fluoroethyl)-6-formamido-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-3,4,5,8-tetrahydro-1H-isoquinolin-7-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 126489967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).