1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline

C20H19F2NO4 — CID 153397725

IUPAC1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline
SMILESCOc1ccc(C(F)(F)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H19F2NO4/c1-24-15-6-5-13(10-17(15)26-3)20(21,22)19-14-11-18(27-4)16(25-2)9-12(14)7-8-23-19/h5-11H,1-4H3
InChIKeyGOECDACQAXXPMY-UHFFFAOYSA-N
MW375.37 g/mol
LogP4.41
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline

1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline (PubChem CID 153397725) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline
PubChem CID153397725
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline
SMILESCOc1ccc(C(F)(F)c2nccc3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C20H19F2NO4/c1-24-15-6-5-13(10-17(15)26-3)20(21,22)19-14-11-18(27-4)16(25-2)9-12(14)7-8-23-19/h5-11H,1-4H3
InChIKeyGOECDACQAXXPMY-UHFFFAOYSA-N
XLogP4.41
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline (CID 153397725) is 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline is COc1ccc(C(F)(F)c2nccc3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline?
The InChIKey is GOECDACQAXXPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-24-15-6-5-13(10-17(15)26-3)20(21,22)19-14-11-18(27-4)16(25-2)9-12(14)7-8-23-19/h5-11H,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline?
1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline has a molecular weight of 375.37 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-difluoromethyl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 153397725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).