1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol

C16H20FN3O2 — CID 165144190

IUPAC1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol
SMILESNc1cc2c(CNC3CCC3)c(F)cc(C(O)CO)c2cn1
InChIInChI=1S/C16H20FN3O2/c17-14-4-11(15(22)8-21)12-6-20-16(18)5-10(12)13(14)7-19-9-2-1-3-9/h4-6,9,15,19,21-22H,1-3,7-8H2,(H2,18,20)
InChIKeyFTTZCQVVPGUHBC-UHFFFAOYSA-N
MW305.35 g/mol
LogP1.62
Rot. Bonds5

About 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol

1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol (PubChem CID 165144190) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol
PubChem CID165144190
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol
SMILESNc1cc2c(CNC3CCC3)c(F)cc(C(O)CO)c2cn1
InChIInChI=1S/C16H20FN3O2/c17-14-4-11(15(22)8-21)12-6-20-16(18)5-10(12)13(14)7-19-9-2-1-3-9/h4-6,9,15,19,21-22H,1-3,7-8H2,(H2,18,20)
InChIKeyFTTZCQVVPGUHBC-UHFFFAOYSA-N
XLogP1.62
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol?
The IUPAC name of 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol (CID 165144190) is 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol?
The canonical SMILES for 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol is Nc1cc2c(CNC3CCC3)c(F)cc(C(O)CO)c2cn1.
What is the InChIKey of 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol?
The InChIKey is FTTZCQVVPGUHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c17-14-4-11(15(22)8-21)12-6-20-16(18)5-10(12)13(14)7-19-9-2-1-3-9/h4-6,9,15,19,21-22H,1-3,7-8H2,(H2,18,20).
What are the key properties of 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol?
1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol has a molecular weight of 305.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol is sourced from PubChem (CID 165144190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).