N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide

C33H51FN2O5Sn — CID 58444225

IUPACN-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(CO)c(OCF)c(C(=O)NCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C21H24FN2O5.3C4H9.Sn/c1-27-18-8-14-6-7-24(10-16(14)9-19(18)28-2)13-23-21(26)17-5-3-4-15(11-25)20(17)29-12-22;3*1-3-4-2;/h4-5,8-9,25H,6-7,10-13H2,1-2H3,(H,23,26);3*1,3-4H2,2H3;
InChIKeyNZBSUKFLZMBUGV-UHFFFAOYSA-N
MW693.49 g/mol
LogP6.30
Rot. Bonds18

About N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide

N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide (PubChem CID 58444225) has the molecular formula C33H51FN2O5Sn and a molecular weight of 693.49 g/mol. Its IUPAC name is N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide
PubChem CID58444225
Molecular FormulaC33H51FN2O5Sn
Molecular Weight693.49 g/mol
Exact Mass694.28
IUPAC NameN-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(CO)c(OCF)c(C(=O)NCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C21H24FN2O5.3C4H9.Sn/c1-27-18-8-14-6-7-24(10-16(14)9-19(18)28-2)13-23-21(26)17-5-3-4-15(11-25)20(17)29-12-22;3*1-3-4-2;/h4-5,8-9,25H,6-7,10-13H2,1-2H3,(H,23,26);3*1,3-4H2,2H3;
InChIKeyNZBSUKFLZMBUGV-UHFFFAOYSA-N
XLogP6.30
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.49
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide
CID 59167010
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide
CID 140876394
2-(fluoromethoxy)-3-methoxy-N-[(6-methoxy-7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methylbenzamide
CID 59720668
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide
CID 58444227
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-iodo-2,3-dimethoxybenzamide
CID 25184874
[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211
CID 140876397
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
[3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-4-(2-fluoroethoxy)phenyl](211At)astatine-211
CID 140876390
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide?
The IUPAC name of N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide (CID 58444225) is N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide.
What is the SMILES notation for N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide?
The canonical SMILES for N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide is CCCC[Sn](CCCC)(CCCC)c1cc(CO)c(OCF)c(C(=O)NCN2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide?
The InChIKey is NZBSUKFLZMBUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O5.3C4H9.Sn/c1-27-18-8-14-6-7-24(10-16(14)9-19(18)28-2)13-23-21(26)17-5-3-4-15(11-25)20(17)29-12-22;3*1-3-4-2;/h4-5,8-9,25H,6-7,10-13H2,1-2H3,(H,23,26);3*1,3-4H2,2H3;.
What are the key properties of N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide?
N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide has a molecular weight of 693.49 g/mol, XLogP of 6.30, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide is sourced from PubChem (CID 58444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).