10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one

C38H41F2NO — CID 57188177

IUPAC10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
SMILESCC1c2cc(F)ccc2CCN1CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41F2NO/c1-29-37-28-35(40)21-18-31(37)23-27-41(29)26-9-25-38(32-10-4-2-5-11-32,33-12-6-3-7-13-33)24-8-14-36(42)22-17-30-15-19-34(39)20-16-30/h2-7,10-13,15-16,18-21,28-29H,8-9,14,17,22-27H2,1H3
InChIKeyKHYZAIXMNHBFJT-UHFFFAOYSA-N
MW565.75 g/mol
LogP9.02
Rot. Bonds13

About 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one

10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one (PubChem CID 57188177) has the molecular formula C38H41F2NO and a molecular weight of 565.75 g/mol. Its IUPAC name is 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one.

Molecular Properties

Compound Name10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
PubChem CID57188177
Molecular FormulaC38H41F2NO
Molecular Weight565.75 g/mol
Exact Mass565.32
IUPAC Name10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
SMILESCC1c2cc(F)ccc2CCN1CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H41F2NO/c1-29-37-28-35(40)21-18-31(37)23-27-41(29)26-9-25-38(32-10-4-2-5-11-32,33-12-6-3-7-13-33)24-8-14-36(42)22-17-30-15-19-34(39)20-16-30/h2-7,10-13,15-16,18-21,28-29H,8-9,14,17,22-27H2,1H3
InChIKeyKHYZAIXMNHBFJT-UHFFFAOYSA-N
XLogP9.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one 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 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
The IUPAC name of 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one (CID 57188177) is 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one.
What is the SMILES notation for 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
The canonical SMILES for 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one is CC1c2cc(F)ccc2CCN1CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
The InChIKey is KHYZAIXMNHBFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2NO/c1-29-37-28-35(40)21-18-31(37)23-27-41(29)26-9-25-38(32-10-4-2-5-11-32,33-12-6-3-7-13-33)24-8-14-36(42)22-17-30-15-19-34(39)20-16-30/h2-7,10-13,15-16,18-21,28-29H,8-9,14,17,22-27H2,1H3.
What are the key properties of 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one has a molecular weight of 565.75 g/mol, XLogP of 9.02, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one is sourced from PubChem (CID 57188177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).