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

C16H17NO4 — CID 751492

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccco1)CC2
InChIInChI=1S/C16H17NO4/c1-19-14-8-11-5-6-17(10-12(11)9-15(14)20-2)16(18)13-4-3-7-21-13/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyCECGSVVPTWTPAP-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.50
Rot. Bonds3

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

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone (PubChem CID 751492) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone
PubChem CID751492
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccco1)CC2
InChIInChI=1S/C16H17NO4/c1-19-14-8-11-5-6-17(10-12(11)9-15(14)20-2)16(18)13-4-3-7-21-13/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyCECGSVVPTWTPAP-UHFFFAOYSA-N
XLogP2.50
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone (CID 751492) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccco1)CC2.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone?
The InChIKey is CECGSVVPTWTPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-19-14-8-11-5-6-17(10-12(11)9-15(14)20-2)16(18)13-4-3-7-21-13/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone has a molecular weight of 287.32 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(furan-2-yl)methanone is sourced from PubChem (CID 751492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).