(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one

C19H28FNO3 — CID 163507775

IUPAC(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one
SMILESCCOc1cc2c(cc1OC)CCN(C[C@@H](CCCF)C(C)=O)C2
InChIInChI=1S/C19H28FNO3/c1-4-24-19-11-17-13-21(9-7-15(17)10-18(19)23-3)12-16(14(2)22)6-5-8-20/h10-11,16H,4-9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyCZZVROFSJNTYGP-MRXNPFEDSA-N
MW337.44 g/mol
LogP3.41
Rot. Bonds9

About (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one

(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one (PubChem CID 163507775) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one.

Molecular Properties

Compound Name(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one
PubChem CID163507775
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Name(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one
SMILESCCOc1cc2c(cc1OC)CCN(C[C@@H](CCCF)C(C)=O)C2
InChIInChI=1S/C19H28FNO3/c1-4-24-19-11-17-13-21(9-7-15(17)10-18(19)23-3)12-16(14(2)22)6-5-8-20/h10-11,16H,4-9,12-13H2,1-3H3/t16-/m1/s1
InChIKeyCZZVROFSJNTYGP-MRXNPFEDSA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
ethane;2-[6-fluoro-2-(2-methyl-1,3-dioxolan-2-yl)hexyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 143812396
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
[1-(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(5-fluoro-1H-indol-3-yl)butan-2-yl] acetate
CID 155384964
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methoxyphenyl)methanone
CID 18118711
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 54942886
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-2-amine
CID 43199554

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one?
The IUPAC name of (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one (CID 163507775) is (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one.
What is the SMILES notation for (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one?
The canonical SMILES for (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one is CCOc1cc2c(cc1OC)CCN(C[C@@H](CCCF)C(C)=O)C2.
What is the InChIKey of (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one?
The InChIKey is CZZVROFSJNTYGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-4-24-19-11-17-13-21(9-7-15(17)10-18(19)23-3)12-16(14(2)22)6-5-8-20/h10-11,16H,4-9,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one?
(3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one has a molecular weight of 337.44 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(7-ethoxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-fluorohexan-2-one is sourced from PubChem (CID 163507775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).