N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide

C24H31FN2O2 — CID 168967049

IUPACN-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
SMILESCCOc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H31FN2O2/c1-6-29-21-13-20(11-16(2)23(21)26-22(28)14-24(3,4)5)27-10-9-17-12-19(25)8-7-18(17)15-27/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,26,28)
InChIKeyCZDDVDXKDJZVHX-UHFFFAOYSA-N
MW398.52 g/mol
LogP5.47
Rot. Bonds5

About N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide

N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide (PubChem CID 168967049) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
PubChem CID168967049
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC NameN-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
SMILESCCOc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C24H31FN2O2/c1-6-29-21-13-20(11-16(2)23(21)26-22(28)14-24(3,4)5)27-10-9-17-12-19(25)8-7-18(17)15-27/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,26,28)
InChIKeyCZDDVDXKDJZVHX-UHFFFAOYSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide (CID 168967049) is N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide is CCOc1cc(N2CCc3cc(F)ccc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
The InChIKey is CZDDVDXKDJZVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2/c1-6-29-21-13-20(11-16(2)23(21)26-22(28)14-24(3,4)5)27-10-9-17-12-19(25)8-7-18(17)15-27/h7-8,11-13H,6,9-10,14-15H2,1-5H3,(H,26,28).
What are the key properties of N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide?
N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide has a molecular weight of 398.52 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 168967049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).