5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide

C13H14FN3O2 — CID 82571947

IUPAC5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide
SMILESCC(O)CNC(=O)c1nccc2c(N)ccc(F)c12
InChIInChI=1S/C13H14FN3O2/c1-7(18)6-17-13(19)12-11-8(4-5-16-12)10(15)3-2-9(11)14/h2-5,7,18H,6,15H2,1H3,(H,17,19)
InChIKeyKQWXEJBOXCTNPU-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.07
Rot. Bonds3

About 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide

5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide (PubChem CID 82571947) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound Name5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide
PubChem CID82571947
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide
SMILESCC(O)CNC(=O)c1nccc2c(N)ccc(F)c12
InChIInChI=1S/C13H14FN3O2/c1-7(18)6-17-13(19)12-11-8(4-5-16-12)10(15)3-2-9(11)14/h2-5,7,18H,6,15H2,1H3,(H,17,19)
InChIKeyKQWXEJBOXCTNPU-UHFFFAOYSA-N
XLogP1.07
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-8-methyl-N-propan-2-ylisoquinoline-1-carboxamide
CID 82571919
methyl 8-amino-5-fluoroisoquinoline-1-carboxylate
CID 82572045
5-amino-2-fluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 93091477
1-[(5-amino-8-methylisoquinolin-1-yl)amino]propan-2-ol
CID 82570587
8-fluoro-1-methylisoquinolin-5-amine
CID 115014664
6-fluoro-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 63980450
3-bromo-N-[(2S)-2-hydroxypropyl]pyridine-2-carboxamide
CID 107519736
5-amino-2-bromo-4-fluoro-N-(2-hydroxypropyl)benzamide
CID 62815767
2-amino-3-fluoro-N-[(2R)-2-hydroxypropyl]benzamide
CID 96696408
4-amino-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 123975381
4-amino-N-(2-hydroxypropyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 62076723
N-(2-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474928

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide?
The IUPAC name of 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide (CID 82571947) is 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide.
What is the SMILES notation for 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide?
The canonical SMILES for 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide is CC(O)CNC(=O)c1nccc2c(N)ccc(F)c12.
What is the InChIKey of 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide?
The InChIKey is KQWXEJBOXCTNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7(18)6-17-13(19)12-11-8(4-5-16-12)10(15)3-2-9(11)14/h2-5,7,18H,6,15H2,1H3,(H,17,19).
What are the key properties of 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide?
5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide has a molecular weight of 263.27 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-fluoro-N-(2-hydroxypropyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 82571947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).