1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide

C18H13FN4O — CID 71679297

IUPAC1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESN#CCNC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIInChI=1S/C18H13FN4O/c19-13-3-1-2-11(8-13)12-4-5-14-15(9-12)17(21)23-10-16(14)18(24)22-7-6-20/h1-5,8-10H,7H2,(H2,21,23)(H,22,24)
InChIKeyRXZNEJAMJMSWQU-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.88
Rot. Bonds3

About 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide

1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide (PubChem CID 71679297) has the molecular formula C18H13FN4O and a molecular weight of 320.33 g/mol. Its IUPAC name is 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide
PubChem CID71679297
Molecular FormulaC18H13FN4O
Molecular Weight320.33 g/mol
Exact Mass320.11
IUPAC Name1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide
SMILESN#CCNC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIInChI=1S/C18H13FN4O/c19-13-3-1-2-11(8-13)12-4-5-14-15(9-12)17(21)23-10-16(14)18(24)22-7-6-20/h1-5,8-10H,7H2,(H2,21,23)(H,22,24)
InChIKeyRXZNEJAMJMSWQU-UHFFFAOYSA-N
XLogP2.88
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide (CID 71679297) is 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide is N#CCNC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12.
What is the InChIKey of 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
The InChIKey is RXZNEJAMJMSWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O/c19-13-3-1-2-11(8-13)12-4-5-14-15(9-12)17(21)23-10-16(14)18(24)22-7-6-20/h1-5,8-10H,7H2,(H2,21,23)(H,22,24).
What are the key properties of 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide?
1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide has a molecular weight of 320.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(cyanomethyl)-7-(3-fluorophenyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 71679297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).