[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone

C20H20F3NO4 — CID 7646919

IUPAC[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C20H20F3NO4/c1-12-16-11-18(27-3)17(26-2)10-14(16)8-9-24(12)19(25)13-4-6-15(7-5-13)28-20(21,22)23/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeySMQGTPBACLDUCU-LBPRGKRZSA-N
MW395.38 g/mol
LogP4.36
Rot. Bonds4

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

[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 7646919) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID7646919
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(OC(F)(F)F)cc1)CC2
InChIInChI=1S/C20H20F3NO4/c1-12-16-11-18(27-3)17(26-2)10-14(16)8-9-24(12)19(25)13-4-6-15(7-5-13)28-20(21,22)23/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeySMQGTPBACLDUCU-LBPRGKRZSA-N
XLogP4.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone with MolForge

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Related Compounds

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261
[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methoxyphenyl)methanone
CID 4750194
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189584
3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrazine-2-carboxylic acid
CID 7189582
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
(2-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119472401
2-[2-(4-ethoxybenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435265

Frequently Asked Questions

What is the IUPAC name of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 7646919) is [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone is COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1ccc(OC(F)(F)F)cc1)CC2.
What is the InChIKey of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is SMQGTPBACLDUCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-12-16-11-18(27-3)17(26-2)10-14(16)8-9-24(12)19(25)13-4-6-15(7-5-13)28-20(21,22)23/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 395.38 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 7646919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).