cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C20H19FN4O2 — CID 140921709

IUPACcis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)c(C)n1
InChIInChI=1S/C20H19FN4O2/c1-10-13(3-4-19(24-10)27-2)11-5-12-7-18(23-9-15(12)17(22)6-11)25-20(26)14-8-16(14)21/h3-7,9,14,16H,8,22H2,1-2H3,(H,23,25,26)/t14-,16+/m0/s1
InChIKeyAANDSNGKTDMIIS-GOEBONIOSA-N
MW366.40 g/mol
LogP3.49
Rot. Bonds4

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

cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 140921709) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID140921709
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Namecis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)c(C)n1
InChIInChI=1S/C20H19FN4O2/c1-10-13(3-4-19(24-10)27-2)11-5-12-7-18(23-9-15(12)17(22)6-11)25-20(26)14-8-16(14)21/h3-7,9,14,16H,8,22H2,1-2H3,(H,23,25,26)/t14-,16+/m0/s1
InChIKeyAANDSNGKTDMIIS-GOEBONIOSA-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 cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 140921709) is cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is COc1ccc(-c2cc(N)c3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c2)c(C)n1.
What is the InChIKey of cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is AANDSNGKTDMIIS-GOEBONIOSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-10-13(3-4-19(24-10)27-2)11-5-12-7-18(23-9-15(12)17(22)6-11)25-20(26)14-8-16(14)21/h3-7,9,14,16H,8,22H2,1-2H3,(H,23,25,26)/t14-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-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 cis-(1R,2R)-N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 140921709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).