N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine

C20H20F2N2O3 — CID 155813908

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine
SMILESCOc1cc2cc(NCc3ccc(OC(F)F)cc3)nc(C)c2cc1OC
InChIInChI=1S/C20H20F2N2O3/c1-12-16-10-18(26-3)17(25-2)8-14(16)9-19(24-12)23-11-13-4-6-15(7-5-13)27-20(21)22/h4-10,20H,11H2,1-3H3,(H,23,24)
InChIKeyQSDZJRRSYLCBBD-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.77
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine

N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine (PubChem CID 155813908) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine
PubChem CID155813908
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine
SMILESCOc1cc2cc(NCc3ccc(OC(F)F)cc3)nc(C)c2cc1OC
InChIInChI=1S/C20H20F2N2O3/c1-12-16-10-18(26-3)17(25-2)8-14(16)9-19(24-12)23-11-13-4-6-15(7-5-13)27-20(21)22/h4-10,20H,11H2,1-3H3,(H,23,24)
InChIKeyQSDZJRRSYLCBBD-UHFFFAOYSA-N
XLogP4.77
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine (CID 155813908) is N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine is COc1cc2cc(NCc3ccc(OC(F)F)cc3)nc(C)c2cc1OC.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine?
The InChIKey is QSDZJRRSYLCBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-12-16-10-18(26-3)17(25-2)8-14(16)9-19(24-12)23-11-13-4-6-15(7-5-13)27-20(21)22/h4-10,20H,11H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine?
N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine has a molecular weight of 374.39 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)phenyl]methyl]-6,7-dimethoxy-1-methylisoquinolin-3-amine is sourced from PubChem (CID 155813908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).