(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone

C29H27FN2O3 — CID 70814878

IUPAC(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3nc1Cc1ccccc1F)CC2
InChIInChI=1S/C29H27FN2O3/c1-18-22-17-28(35-3)27(34-2)16-19(22)12-13-32(18)29(33)23-14-21-9-5-7-11-25(21)31-26(23)15-20-8-4-6-10-24(20)30/h4-11,14,16-18H,12-13,15H2,1-3H3
InChIKeyBLZPTMXGGYCNSF-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.74
Rot. Bonds5

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

(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone (PubChem CID 70814878) has the molecular formula C29H27FN2O3 and a molecular weight of 470.54 g/mol. Its IUPAC name is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone.

Molecular Properties

Compound Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone
PubChem CID70814878
Molecular FormulaC29H27FN2O3
Molecular Weight470.54 g/mol
Exact Mass470.20
IUPAC Name(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone
SMILESCOc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3nc1Cc1ccccc1F)CC2
InChIInChI=1S/C29H27FN2O3/c1-18-22-17-28(35-3)27(34-2)16-19(22)12-13-32(18)29(33)23-14-21-9-5-7-11-25(21)31-26(23)15-20-8-4-6-10-24(20)30/h4-11,14,16-18H,12-13,15H2,1-3H3
InChIKeyBLZPTMXGGYCNSF-UHFFFAOYSA-N
XLogP5.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone?
The IUPAC name of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone (CID 70814878) is (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone.
What is the SMILES notation for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone?
The canonical SMILES for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone is COc1cc2c(cc1OC)C(C)N(C(=O)c1cc3ccccc3nc1Cc1ccccc1F)CC2.
What is the InChIKey of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone?
The InChIKey is BLZPTMXGGYCNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O3/c1-18-22-17-28(35-3)27(34-2)16-19(22)12-13-32(18)29(33)23-14-21-9-5-7-11-25(21)31-26(23)15-20-8-4-6-10-24(20)30/h4-11,14,16-18H,12-13,15H2,1-3H3.
What are the key properties of (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone?
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone has a molecular weight of 470.54 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[(2-fluorophenyl)methyl]quinolin-3-yl]methanone is sourced from PubChem (CID 70814878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).