10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one

C39H43BrFNO2 — CID 57154319

IUPAC10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
SMILESCOc1cc2c(cc1Br)CCNC2(C)CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43BrFNO2/c1-38(35-28-37(44-2)36(40)27-30(35)22-26-42-38)23-10-25-39(31-11-5-3-6-12-31,32-13-7-4-8-14-32)24-9-15-34(43)21-18-29-16-19-33(41)20-17-29/h3-8,11-14,16-17,19-20,27-28,42H,9-10,15,18,21-26H2,1-2H3
InChIKeyNAKDHTQLRWRFGI-UHFFFAOYSA-N
MW656.68 g/mol
LogP9.49
Rot. Bonds14

About 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one

10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one (PubChem CID 57154319) has the molecular formula C39H43BrFNO2 and a molecular weight of 656.68 g/mol. Its IUPAC name is 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one.

Molecular Properties

Compound Name10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
PubChem CID57154319
Molecular FormulaC39H43BrFNO2
Molecular Weight656.68 g/mol
Exact Mass655.25
IUPAC Name10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one
SMILESCOc1cc2c(cc1Br)CCNC2(C)CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H43BrFNO2/c1-38(35-28-37(44-2)36(40)27-30(35)22-26-42-38)23-10-25-39(31-11-5-3-6-12-31,32-13-7-4-8-14-32)24-9-15-34(43)21-18-29-16-19-33(41)20-17-29/h3-8,11-14,16-17,19-20,27-28,42H,9-10,15,18,21-26H2,1-2H3
InChIKeyNAKDHTQLRWRFGI-UHFFFAOYSA-N
XLogP9.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
The IUPAC name of 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one (CID 57154319) is 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one.
What is the SMILES notation for 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
The canonical SMILES for 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one is COc1cc2c(cc1Br)CCNC2(C)CCCC(CCCC(=O)CCc1ccc(F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
The InChIKey is NAKDHTQLRWRFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BrFNO2/c1-38(35-28-37(44-2)36(40)27-30(35)22-26-42-38)23-10-25-39(31-11-5-3-6-12-31,32-13-7-4-8-14-32)24-9-15-34(43)21-18-29-16-19-33(41)20-17-29/h3-8,11-14,16-17,19-20,27-28,42H,9-10,15,18,21-26H2,1-2H3.
What are the key properties of 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one?
10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one has a molecular weight of 656.68 g/mol, XLogP of 9.49, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(6-bromo-7-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl)-1-(4-fluorophenyl)-7,7-diphenyldecan-3-one is sourced from PubChem (CID 57154319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).