1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one

C25H26FN3O3 — CID 89160799

IUPAC1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
SMILESCc1ccc(COc2ccn(CC(=O)c3ccc4c(c3)CN(CCF)CC4)c(=O)c2)nc1
InChIInChI=1S/C25H26FN3O3/c1-18-2-5-22(27-14-18)17-32-23-7-10-29(25(31)13-23)16-24(30)20-4-3-19-6-9-28(11-8-26)15-21(19)12-20/h2-5,7,10,12-14H,6,8-9,11,15-17H2,1H3
InChIKeyBDRZMNNKFLVHCZ-UHFFFAOYSA-N
MW435.50 g/mol
LogP3.34
Rot. Bonds8

About 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one

1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one (PubChem CID 89160799) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
PubChem CID89160799
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
SMILESCc1ccc(COc2ccn(CC(=O)c3ccc4c(c3)CN(CCF)CC4)c(=O)c2)nc1
InChIInChI=1S/C25H26FN3O3/c1-18-2-5-22(27-14-18)17-32-23-7-10-29(25(31)13-23)16-24(30)20-4-3-19-6-9-28(11-8-26)15-21(19)12-20/h2-5,7,10,12-14H,6,8-9,11,15-17H2,1H3
InChIKeyBDRZMNNKFLVHCZ-UHFFFAOYSA-N
XLogP3.34
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one (CID 89160799) is 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one is Cc1ccc(COc2ccn(CC(=O)c3ccc4c(c3)CN(CCF)CC4)c(=O)c2)nc1.
What is the InChIKey of 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
The InChIKey is BDRZMNNKFLVHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-18-2-5-22(27-14-18)17-32-23-7-10-29(25(31)13-23)16-24(30)20-4-3-19-6-9-28(11-8-26)15-21(19)12-20/h2-5,7,10,12-14H,6,8-9,11,15-17H2,1H3.
What are the key properties of 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one?
1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one has a molecular weight of 435.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-fluoroethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one is sourced from PubChem (CID 89160799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).