(2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone

C23H24FNO5 — CID 22048318

IUPAC(2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone
SMILESCOc1cc2c(CCO)cnc(C(=O)c3cc(OC(C)C)ccc3F)c2cc1OC
InChIInChI=1S/C23H24FNO5/c1-13(2)30-15-5-6-19(24)18(9-15)23(27)22-17-11-21(29-4)20(28-3)10-16(17)14(7-8-26)12-25-22/h5-6,9-13,26H,7-8H2,1-4H3
InChIKeyQCPGAHDTABWEMH-UHFFFAOYSA-N
MW413.45 g/mol
LogP3.94
Rot. Bonds8

About (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone

(2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone (PubChem CID 22048318) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone
PubChem CID22048318
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name(2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone
SMILESCOc1cc2c(CCO)cnc(C(=O)c3cc(OC(C)C)ccc3F)c2cc1OC
InChIInChI=1S/C23H24FNO5/c1-13(2)30-15-5-6-19(24)18(9-15)23(27)22-17-11-21(29-4)20(28-3)10-16(17)14(7-8-26)12-25-22/h5-6,9-13,26H,7-8H2,1-4H3
InChIKeyQCPGAHDTABWEMH-UHFFFAOYSA-N
XLogP3.94
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone?
The IUPAC name of (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone (CID 22048318) is (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone?
The canonical SMILES for (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone is COc1cc2c(CCO)cnc(C(=O)c3cc(OC(C)C)ccc3F)c2cc1OC.
What is the InChIKey of (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone?
The InChIKey is QCPGAHDTABWEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-13(2)30-15-5-6-19(24)18(9-15)23(27)22-17-11-21(29-4)20(28-3)10-16(17)14(7-8-26)12-25-22/h5-6,9-13,26H,7-8H2,1-4H3.
What are the key properties of (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone?
(2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone has a molecular weight of 413.45 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-propan-2-yloxyphenyl)-[4-(2-hydroxyethyl)-6,7-dimethoxyisoquinolin-1-yl]methanone is sourced from PubChem (CID 22048318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).