4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one

C16H15FN2O3S — CID 123852144

IUPAC4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cccc(S(N)(O)O)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C16H15FN2O3S/c1-19-9-15(10-3-2-4-12(7-10)23(18,21)22)13-6-5-11(17)8-14(13)16(19)20/h2-9,21-22H,18H2,1H3
InChIKeySPPSEPOQGLTVEZ-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.33
Rot. Bonds2

About 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one

4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one (PubChem CID 123852144) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
PubChem CID123852144
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one
SMILESCn1cc(-c2cccc(S(N)(O)O)c2)c2ccc(F)cc2c1=O
InChIInChI=1S/C16H15FN2O3S/c1-19-9-15(10-3-2-4-12(7-10)23(18,21)22)13-6-5-11(17)8-14(13)16(19)20/h2-9,21-22H,18H2,1H3
InChIKeySPPSEPOQGLTVEZ-UHFFFAOYSA-N
XLogP3.33
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
The IUPAC name of 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one (CID 123852144) is 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one is Cn1cc(-c2cccc(S(N)(O)O)c2)c2ccc(F)cc2c1=O.
What is the InChIKey of 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
The InChIKey is SPPSEPOQGLTVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-19-9-15(10-3-2-4-12(7-10)23(18,21)22)13-6-5-11(17)8-14(13)16(19)20/h2-9,21-22H,18H2,1H3.
What are the key properties of 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one?
4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one has a molecular weight of 334.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[amino(dihydroxy)-λ4-sulfanyl]phenyl]-7-fluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 123852144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).