4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine

C25H22FN3O — CID 139495101

IUPAC4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine
SMILESCc1cc(-c2ncccc2-c2ccc3ccnc(N4CCOCC4)c3c2)ccc1F
InChIInChI=1S/C25H22FN3O/c1-17-15-20(6-7-23(17)26)24-21(3-2-9-27-24)19-5-4-18-8-10-28-25(22(18)16-19)29-11-13-30-14-12-29/h2-10,15-16H,11-14H2,1H3
InChIKeyQTBKTQVBGWJZFT-UHFFFAOYSA-N
MW399.47 g/mol
LogP5.25
Rot. Bonds3

About 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine

4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine (PubChem CID 139495101) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine.

Molecular Properties

Compound Name4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine
PubChem CID139495101
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine
SMILESCc1cc(-c2ncccc2-c2ccc3ccnc(N4CCOCC4)c3c2)ccc1F
InChIInChI=1S/C25H22FN3O/c1-17-15-20(6-7-23(17)26)24-21(3-2-9-27-24)19-5-4-18-8-10-28-25(22(18)16-19)29-11-13-30-14-12-29/h2-10,15-16H,11-14H2,1H3
InChIKeyQTBKTQVBGWJZFT-UHFFFAOYSA-N
XLogP5.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine?
The IUPAC name of 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine (CID 139495101) is 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine.
What is the SMILES notation for 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine?
The canonical SMILES for 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine is Cc1cc(-c2ncccc2-c2ccc3ccnc(N4CCOCC4)c3c2)ccc1F.
What is the InChIKey of 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine?
The InChIKey is QTBKTQVBGWJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-17-15-20(6-7-23(17)26)24-21(3-2-9-27-24)19-5-4-18-8-10-28-25(22(18)16-19)29-11-13-30-14-12-29/h2-10,15-16H,11-14H2,1H3.
What are the key properties of 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine?
4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine has a molecular weight of 399.47 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]isoquinolin-1-yl]morpholine is sourced from PubChem (CID 139495101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).