(2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H25F2NO5 — CID 4643310

IUPAC(2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H25F2NO5/c1-31-17-7-9-18(10-8-17)34-15-22-19-14-24(33-3)23(32-2)13-16(19)11-12-29(22)26(30)25-20(27)5-4-6-21(25)28/h4-10,13-14,22H,11-12,15H2,1-3H3
InChIKeyXRUHIUAITRNBPN-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.81
Rot. Bonds7

About (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 4643310) has the molecular formula C26H25F2NO5 and a molecular weight of 469.48 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID4643310
Molecular FormulaC26H25F2NO5
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name(2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C26H25F2NO5/c1-31-17-7-9-18(10-8-17)34-15-22-19-14-24(33-3)23(32-2)13-16(19)11-12-29(22)26(30)25-20(27)5-4-6-21(25)28/h4-10,13-14,22H,11-12,15H2,1-3H3
InChIKeyXRUHIUAITRNBPN-UHFFFAOYSA-N
XLogP4.81
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 4643310) is (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is XRUHIUAITRNBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO5/c1-31-17-7-9-18(10-8-17)34-15-22-19-14-24(33-3)23(32-2)13-16(19)11-12-29(22)26(30)25-20(27)5-4-6-21(25)28/h4-10,13-14,22H,11-12,15H2,1-3H3.
What are the key properties of (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 469.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 4643310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).