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

C33H51FN2O5Sn — CID 59167010

IUPACN-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(OC)c(OCF)c(C(=O)NCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C21H24FN2O5.3C4H9.Sn/c1-26-17-6-4-5-16(20(17)29-12-22)21(25)23-13-24-8-7-14-9-18(27-2)19(28-3)10-15(14)11-24;3*1-3-4-2;/h5-6,9-10H,7-8,11-13H2,1-3H3,(H,23,25);3*1,3-4H2,2H3;
InChIKeyCPKYCQLPOZLPBA-UHFFFAOYSA-N
MW693.49 g/mol
LogP6.82
Rot. Bonds18

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

N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide (PubChem CID 59167010) 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-methoxy-5-tributylstannylbenzamide.

Molecular Properties

Compound NameN-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide
PubChem CID59167010
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-methoxy-5-tributylstannylbenzamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(OC)c(OCF)c(C(=O)NCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C21H24FN2O5.3C4H9.Sn/c1-26-17-6-4-5-16(20(17)29-12-22)21(25)23-13-24-8-7-14-9-18(27-2)19(28-3)10-15(14)11-24;3*1-3-4-2;/h5-6,9-10H,7-8,11-13H2,1-3H3,(H,23,25);3*1,3-4H2,2H3;
InChIKeyCPKYCQLPOZLPBA-UHFFFAOYSA-N
XLogP6.82
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.49
LogP ≤ 56.82
H-Bond Donors ≤ 51
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-(hydroxymethyl)-5-tributylstannylbenzamide
CID 58444225
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-[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
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
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-(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
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763

Frequently Asked Questions

What is the IUPAC name of N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide?
The IUPAC name of N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide (CID 59167010) is N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide.
What is the SMILES notation for N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide?
The canonical SMILES for N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide is CCCC[Sn](CCCC)(CCCC)c1cc(OC)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-methoxy-5-tributylstannylbenzamide?
The InChIKey is CPKYCQLPOZLPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN2O5.3C4H9.Sn/c1-26-17-6-4-5-16(20(17)29-12-22)21(25)23-13-24-8-7-14-9-18(27-2)19(28-3)10-15(14)11-24;3*1-3-4-2;/h5-6,9-10H,7-8,11-13H2,1-3H3,(H,23,25);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-methoxy-5-tributylstannylbenzamide?
N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide has a molecular weight of 693.49 g/mol, XLogP of 6.82, 18 rotatable bonds, 1 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-methoxy-5-tributylstannylbenzamide is sourced from PubChem (CID 59167010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).