5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide

C13H14FN3O2 — CID 82571860

IUPAC5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide
SMILESNc1cc(F)cc2c(C(=O)NCCCO)nccc12
InChIInChI=1S/C13H14FN3O2/c14-8-6-10-9(11(15)7-8)2-4-16-12(10)13(19)17-3-1-5-18/h2,4,6-7,18H,1,3,5,15H2,(H,17,19)
InChIKeyRNQAYTQNTWTTNK-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.07
Rot. Bonds4

About 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide

5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide (PubChem CID 82571860) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound Name5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide
PubChem CID82571860
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide
SMILESNc1cc(F)cc2c(C(=O)NCCCO)nccc12
InChIInChI=1S/C13H14FN3O2/c14-8-6-10-9(11(15)7-8)2-4-16-12(10)13(19)17-3-1-5-18/h2,4,6-7,18H,1,3,5,15H2,(H,17,19)
InChIKeyRNQAYTQNTWTTNK-UHFFFAOYSA-N
XLogP1.07
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5-amino-7-fluoroisoquinolin-1-yl)amino]ethyl]acetamide
CID 82570423
2,3-difluoro-N-(3-hydroxypropyl)pyridine-4-carboxamide
CID 105380583
3-amino-2,5-difluoro-N-(6-hydroxyhexyl)benzamide
CID 107843161
5-amino-N,7-dimethylisoquinoline-1-carboxamide
CID 82571826
5-amino-N-cyclopropyl-7-methylisoquinoline-1-carboxamide
CID 82571829
5-amino-2-fluoro-N-(3-hydroxypropyl)benzamide
CID 43510918
3-amino-2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 79773787
6-amino-N-butylisoquinoline-1-carboxamide
CID 82571716
7-amino-N-(3-methoxypropyl)isoquinoline-1-carboxamide
CID 82571693
2-[(7-fluoroisoquinoline-1-carbonyl)amino]acetic acid
CID 82571590
2,6-difluoro-N-(3-hydroxypropyl)benzamide
CID 5203738
8-amino-N-(2-hydroxyethyl)isoquinoline-1-carboxamide
CID 82571789

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide?
The IUPAC name of 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide (CID 82571860) is 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide.
What is the SMILES notation for 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide?
The canonical SMILES for 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide is Nc1cc(F)cc2c(C(=O)NCCCO)nccc12.
What is the InChIKey of 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide?
The InChIKey is RNQAYTQNTWTTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-8-6-10-9(11(15)7-8)2-4-16-12(10)13(19)17-3-1-5-18/h2,4,6-7,18H,1,3,5,15H2,(H,17,19).
What are the key properties of 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide?
5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide has a molecular weight of 263.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-fluoro-N-(3-hydroxypropyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 82571860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).