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

C38H42FNO — CID 56974070

IUPAC1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one
SMILESCC1c2ccccc2CCN1CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42FNO/c1-30-37-18-9-8-12-32(37)25-29-40(30)28-11-27-38(33-13-4-2-5-14-33,34-15-6-3-7-16-34)26-10-17-36(41)24-21-31-19-22-35(39)23-20-31/h2-9,12-16,18-20,22-23,30H,10-11,17,21,24-29H2,1H3
InChIKeyZEVHENFQGDLCQY-UHFFFAOYSA-N
MW547.76 g/mol
LogP8.88
Rot. Bonds13

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

1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one (PubChem CID 56974070) has the molecular formula C38H42FNO and a molecular weight of 547.76 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one
PubChem CID56974070
Molecular FormulaC38H42FNO
Molecular Weight547.76 g/mol
Exact Mass547.33
IUPAC Name1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one
SMILESCC1c2ccccc2CCN1CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H42FNO/c1-30-37-18-9-8-12-32(37)25-29-40(30)28-11-27-38(33-13-4-2-5-14-33,34-15-6-3-7-16-34)26-10-17-36(41)24-21-31-19-22-35(39)23-20-31/h2-9,12-16,18-20,22-23,30H,10-11,17,21,24-29H2,1H3
InChIKeyZEVHENFQGDLCQY-UHFFFAOYSA-N
XLogP8.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one?
The IUPAC name of 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one (CID 56974070) is 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one.
What is the SMILES notation for 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one?
The canonical SMILES for 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one is CC1c2ccccc2CCN1CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one?
The InChIKey is ZEVHENFQGDLCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FNO/c1-30-37-18-9-8-12-32(37)25-29-40(30)28-11-27-38(33-13-4-2-5-14-33,34-15-6-3-7-16-34)26-10-17-36(41)24-21-31-19-22-35(39)23-20-31/h2-9,12-16,18-20,22-23,30H,10-11,17,21,24-29H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one?
1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one has a molecular weight of 547.76 g/mol, XLogP of 8.88, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-10-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-7,7-diphenyldecan-3-one is sourced from PubChem (CID 56974070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).