2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol

C14H21FN4O3S — CID 155139325

IUPAC2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol
SMILESC[C@@H](N)CN1CCc2cc(O)c(N3CCNS3(=O)=O)c(F)c2C1
InChIInChI=1S/C14H21FN4O3S/c1-9(16)7-18-4-2-10-6-12(20)14(13(15)11(10)8-18)19-5-3-17-23(19,21)22/h6,9,17,20H,2-5,7-8,16H2,1H3/t9-/m1/s1
InChIKeyLFSSIGDLTRPIDO-SECBINFHSA-N
MW344.41 g/mol
LogP-0.11
Rot. Bonds3

About 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol

2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 155139325) has the molecular formula C14H21FN4O3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID155139325
Molecular FormulaC14H21FN4O3S
Molecular Weight344.41 g/mol
Exact Mass344.13
IUPAC Name2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol
SMILESC[C@@H](N)CN1CCc2cc(O)c(N3CCNS3(=O)=O)c(F)c2C1
InChIInChI=1S/C14H21FN4O3S/c1-9(16)7-18-4-2-10-6-12(20)14(13(15)11(10)8-18)19-5-3-17-23(19,21)22/h6,9,17,20H,2-5,7-8,16H2,1H3/t9-/m1/s1
InChIKeyLFSSIGDLTRPIDO-SECBINFHSA-N
XLogP-0.11
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol (CID 155139325) is 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol is C[C@@H](N)CN1CCc2cc(O)c(N3CCNS3(=O)=O)c(F)c2C1.
What is the InChIKey of 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is LFSSIGDLTRPIDO-SECBINFHSA-N. The full InChI is InChI=1S/C14H21FN4O3S/c1-9(16)7-18-4-2-10-6-12(20)14(13(15)11(10)8-18)19-5-3-17-23(19,21)22/h6,9,17,20H,2-5,7-8,16H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 344.41 g/mol, XLogP of -0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-aminopropyl]-7-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 155139325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).