(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone

C21H24FNO3 — CID 110289323

IUPAC(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)C(C(C)C)N(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C21H24FNO3/c1-13(2)20-16-12-19(26-4)18(25-3)11-14(16)9-10-23(20)21(24)15-7-5-6-8-17(15)22/h5-8,11-13,20H,9-10H2,1-4H3
InChIKeyKSKXJCZXBXZODW-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.24
Rot. Bonds4

About (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone

(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone (PubChem CID 110289323) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
PubChem CID110289323
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone
SMILESCOc1cc2c(cc1OC)C(C(C)C)N(C(=O)c1ccccc1F)CC2
InChIInChI=1S/C21H24FNO3/c1-13(2)20-16-12-19(26-4)18(25-3)11-14(16)9-10-23(20)21(24)15-7-5-6-8-17(15)22/h5-8,11-13,20H,9-10H2,1-4H3
InChIKeyKSKXJCZXBXZODW-UHFFFAOYSA-N
XLogP4.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 92760405
6,7-dimethoxy-N-phenyl-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110289330
1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylbutan-1-one
CID 46095774
[(1R)-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 92770749
3-amino-1-(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 143572515
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4-difluorophenyl)methanone
CID 92772488
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92773226
6,7-dimethoxy-N-(2-methoxyethyl)-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110307986
(1R)-1-[(1R)-6,7-dimethoxy-2-[[(1R)-1-phenylethyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 101229279

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone?
The IUPAC name of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone (CID 110289323) is (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone?
The canonical SMILES for (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone is COc1cc2c(cc1OC)C(C(C)C)N(C(=O)c1ccccc1F)CC2.
What is the InChIKey of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone?
The InChIKey is KSKXJCZXBXZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-13(2)20-16-12-19(26-4)18(25-3)11-14(16)9-10-23(20)21(24)15-7-5-6-8-17(15)22/h5-8,11-13,20H,9-10H2,1-4H3.
What are the key properties of (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone?
(6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone has a molecular weight of 357.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 110289323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).