3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide

C22H23FN4O3 — CID 146626683

IUPAC3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESCC1(C)CC(Oc2nccc3cc(NC(=O)c4ncccc4N)cc(F)c23)CCO1
InChIInChI=1S/C22H23FN4O3/c1-22(2)12-15(6-9-29-22)30-21-18-13(5-8-26-21)10-14(11-16(18)23)27-20(28)19-17(24)4-3-7-25-19/h3-5,7-8,10-11,15H,6,9,12,24H2,1-2H3,(H,27,28)
InChIKeySMIQZEHYLGGHPQ-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.94
Rot. Bonds4

About 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide

3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 146626683) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID146626683
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide
SMILESCC1(C)CC(Oc2nccc3cc(NC(=O)c4ncccc4N)cc(F)c23)CCO1
InChIInChI=1S/C22H23FN4O3/c1-22(2)12-15(6-9-29-22)30-21-18-13(5-8-26-21)10-14(11-16(18)23)27-20(28)19-17(24)4-3-7-25-19/h3-5,7-8,10-11,15H,6,9,12,24H2,1-2H3,(H,27,28)
InChIKeySMIQZEHYLGGHPQ-UHFFFAOYSA-N
XLogP3.94
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide (CID 146626683) is 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is CC1(C)CC(Oc2nccc3cc(NC(=O)c4ncccc4N)cc(F)c23)CCO1.
What is the InChIKey of 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is SMIQZEHYLGGHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-22(2)12-15(6-9-29-22)30-21-18-13(5-8-26-21)10-14(11-16(18)23)27-20(28)19-17(24)4-3-7-25-19/h3-5,7-8,10-11,15H,6,9,12,24H2,1-2H3,(H,27,28).
What are the key properties of 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide?
3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(2,2-dimethyloxan-4-yl)oxy-8-fluoroisoquinolin-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146626683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).