7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one

C25H28FNO5S — CID 157393300

IUPAC7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one
SMILESC[C@@H](CS(=O)(=O)CCCc1ccc2cc(=O)[nH]c(O)c2c1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C25H28FNO5S/c1-16(19-8-9-22(26)23(12-19)32-14-18-4-5-18)15-33(30,31)10-2-3-17-6-7-20-13-24(28)27-25(29)21(20)11-17/h6-9,11-13,16,18H,2-5,10,14-15H2,1H3,(H2,27,28,29)/t16-/m0/s1
InChIKeyBMGPTGPEDCTPIW-INIZCTEOSA-N
MW473.57 g/mol
LogP4.31
Rot. Bonds10

About 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one

7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one (PubChem CID 157393300) has the molecular formula C25H28FNO5S and a molecular weight of 473.57 g/mol. Its IUPAC name is 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one
PubChem CID157393300
Molecular FormulaC25H28FNO5S
Molecular Weight473.57 g/mol
Exact Mass473.17
IUPAC Name7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one
SMILESC[C@@H](CS(=O)(=O)CCCc1ccc2cc(=O)[nH]c(O)c2c1)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C25H28FNO5S/c1-16(19-8-9-22(26)23(12-19)32-14-18-4-5-18)15-33(30,31)10-2-3-17-6-7-20-13-24(28)27-25(29)21(20)11-17/h6-9,11-13,16,18H,2-5,10,14-15H2,1H3,(H2,27,28,29)/t16-/m0/s1
InChIKeyBMGPTGPEDCTPIW-INIZCTEOSA-N
XLogP4.31
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]pyrrolo[3,4-b]pyrazine-5,7-dione
CID 157126285
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
2-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]imidazo[5,1-e]pyrazole-4,6-dione
CID 161000824
[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]methanamine
CID 158673497
ethyl 4-[4-[[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylmethyl]phenyl]butanoate
CID 158673498
6-[(E)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]-1H-1,3,5-triazine-2,4-dione
CID 159156461
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
6-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]hydrazinyl]propyl]-1H-quinazoline-2,4-dione
CID 142361181
1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-hydroxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione;1-[5-[(2R)-2-(4-fluoro-3-propan-2-yloxyphenyl)propyl]sulfonylpentyl]imidazolidine-2,4-dione
CID 160794548
tert-butyl 3-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpentyl]-2,5-dioxoimidazolidine-1-carboxylate
CID 161010289
5-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-3-methylbutyl]sulfonylpentyl]-1,3-diazinane-2,4,6-trione
CID 159496956
1-[5-[2-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylethyl]-1,3-oxazol-2-yl]imidazolidine-2,4-dione
CID 158649127

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one?
The IUPAC name of 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one (CID 157393300) is 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one.
What is the SMILES notation for 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one?
The canonical SMILES for 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one is C[C@@H](CS(=O)(=O)CCCc1ccc2cc(=O)[nH]c(O)c2c1)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one?
The InChIKey is BMGPTGPEDCTPIW-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28FNO5S/c1-16(19-8-9-22(26)23(12-19)32-14-18-4-5-18)15-33(30,31)10-2-3-17-6-7-20-13-24(28)27-25(29)21(20)11-17/h6-9,11-13,16,18H,2-5,10,14-15H2,1H3,(H2,27,28,29)/t16-/m0/s1.
What are the key properties of 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one?
7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one has a molecular weight of 473.57 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpropyl]-1-hydroxy-2H-isoquinolin-3-one is sourced from PubChem (CID 157393300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).