2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one

C26H28FNO3 — CID 58270425

IUPAC2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one
SMILESO=C(CCC1(O)CCCCCC1)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C26H28FNO3/c27-20-10-8-19(9-11-20)18-28-17-13-21-22(6-5-7-23(21)25(28)30)24(29)12-16-26(31)14-3-1-2-4-15-26/h5-11,13,17,31H,1-4,12,14-16,18H2
InChIKeyAHESMWBZWJSCDY-UHFFFAOYSA-N
MW421.51 g/mol
LogP5.24
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one

2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one (PubChem CID 58270425) has the molecular formula C26H28FNO3 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one
PubChem CID58270425
Molecular FormulaC26H28FNO3
Molecular Weight421.51 g/mol
Exact Mass421.21
IUPAC Name2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one
SMILESO=C(CCC1(O)CCCCCC1)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C26H28FNO3/c27-20-10-8-19(9-11-20)18-28-17-13-21-22(6-5-7-23(21)25(28)30)24(29)12-16-26(31)14-3-1-2-4-15-26/h5-11,13,17,31H,1-4,12,14-16,18H2
InChIKeyAHESMWBZWJSCDY-UHFFFAOYSA-N
XLogP5.24
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one (CID 58270425) is 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one is O=C(CCC1(O)CCCCCC1)c1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one?
The InChIKey is AHESMWBZWJSCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3/c27-20-10-8-19(9-11-20)18-28-17-13-21-22(6-5-7-23(21)25(28)30)24(29)12-16-26(31)14-3-1-2-4-15-26/h5-11,13,17,31H,1-4,12,14-16,18H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one?
2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one has a molecular weight of 421.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-5-[3-(1-hydroxycycloheptyl)propanoyl]isoquinolin-1-one is sourced from PubChem (CID 58270425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).