N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C20H19FN4O2 — CID 135342965

IUPACN-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1cc(-c2cc(N)c3cnc(NC(=O)C4CC4F)cc3c2)c(C)cn1
InChIInChI=1S/C20H19FN4O2/c1-10-8-24-19(27-2)7-13(10)11-3-12-5-18(23-9-15(12)17(22)4-11)25-20(26)14-6-16(14)21/h3-5,7-9,14,16H,6,22H2,1-2H3,(H,23,25,26)
InChIKeySSPWZJFZNHJOOW-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.49
Rot. Bonds4

About N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 135342965) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID135342965
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC NameN-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1cc(-c2cc(N)c3cnc(NC(=O)C4CC4F)cc3c2)c(C)cn1
InChIInChI=1S/C20H19FN4O2/c1-10-8-24-19(27-2)7-13(10)11-3-12-5-18(23-9-15(12)17(22)4-11)25-20(26)14-6-16(14)21/h3-5,7-9,14,16H,6,22H2,1-2H3,(H,23,25,26)
InChIKeySSPWZJFZNHJOOW-UHFFFAOYSA-N
XLogP3.49
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 135342965) is N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is COc1cc(-c2cc(N)c3cnc(NC(=O)C4CC4F)cc3c2)c(C)cn1.
What is the InChIKey of N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is SSPWZJFZNHJOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-10-8-24-19(27-2)7-13(10)11-3-12-5-18(23-9-15(12)17(22)4-11)25-20(26)14-6-16(14)21/h3-5,7-9,14,16H,6,22H2,1-2H3,(H,23,25,26).
What are the key properties of N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 366.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(2-methoxy-5-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 135342965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).