[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone

C32H37F2NO6 — CID 98312777

IUPAC[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESCCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccc(OC(F)F)cc2)cc1OCC
InChIInChI=1S/C32H37F2NO6/c1-5-37-27-14-9-21(18-28(27)38-6-2)17-26-25-20-30(40-8-4)29(39-7-3)19-23(25)15-16-35(26)31(36)22-10-12-24(13-11-22)41-32(33)34/h9-14,18-20,26,32H,5-8,15-17H2,1-4H3/t26-/m1/s1
InChIKeyXWEFYKMLNRKJFP-AREMUKBSSA-N
MW569.65 g/mol
LogP6.87
Rot. Bonds13

About [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone

[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 98312777) has the molecular formula C32H37F2NO6 and a molecular weight of 569.65 g/mol. Its IUPAC name is [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone
PubChem CID98312777
Molecular FormulaC32H37F2NO6
Molecular Weight569.65 g/mol
Exact Mass569.26
IUPAC Name[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESCCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccc(OC(F)F)cc2)cc1OCC
InChIInChI=1S/C32H37F2NO6/c1-5-37-27-14-9-21(18-28(27)38-6-2)17-26-25-20-30(40-8-4)29(39-7-3)19-23(25)15-16-35(26)31(36)22-10-12-24(13-11-22)41-32(33)34/h9-14,18-20,26,32H,5-8,15-17H2,1-4H3/t26-/m1/s1
InChIKeyXWEFYKMLNRKJFP-AREMUKBSSA-N
XLogP6.87
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3801092
(2-chlorophenyl)-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 4602460
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 3679057
1-[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 28989867
[1-[(4-ethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-propan-2-yloxyphenyl)methanone
CID 23990087
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265
(3,4-diethoxyphenyl)-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 3640760
1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethanone
CID 3622742
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 5057081
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(difluoromethoxy)benzamide
CID 26120167

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone (CID 98312777) is [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone is CCOc1ccc(C[C@@H]2c3cc(OCC)c(OCC)cc3CCN2C(=O)c2ccc(OC(F)F)cc2)cc1OCC.
What is the InChIKey of [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
The InChIKey is XWEFYKMLNRKJFP-AREMUKBSSA-N. The full InChI is InChI=1S/C32H37F2NO6/c1-5-37-27-14-9-21(18-28(27)38-6-2)17-26-25-20-30(40-8-4)29(39-7-3)19-23(25)15-16-35(26)31(36)22-10-12-24(13-11-22)41-32(33)34/h9-14,18-20,26,32H,5-8,15-17H2,1-4H3/t26-/m1/s1.
What are the key properties of [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone?
[(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 569.65 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 98312777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).