1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide

C21H20FN5O2 — CID 71678794

IUPAC1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NCCN2CCNC2=O)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C21H20FN5O2/c22-15-3-1-2-13(10-15)14-4-5-16-17(11-14)19(23)26-12-18(16)20(28)24-6-8-27-9-7-25-21(27)29/h1-5,10-12H,6-9H2,(H2,23,26)(H,24,28)(H,25,29)
InChIKeyXITGHWBDVILHGO-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.38
Rot. Bonds5

About 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide

1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide (PubChem CID 71678794) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide
PubChem CID71678794
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide
SMILESNc1ncc(C(=O)NCCN2CCNC2=O)c2ccc(-c3cccc(F)c3)cc12
InChIInChI=1S/C21H20FN5O2/c22-15-3-1-2-13(10-15)14-4-5-16-17(11-14)19(23)26-12-18(16)20(28)24-6-8-27-9-7-25-21(27)29/h1-5,10-12H,6-9H2,(H2,23,26)(H,24,28)(H,25,29)
InChIKeyXITGHWBDVILHGO-UHFFFAOYSA-N
XLogP2.38
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide (CID 71678794) is 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide is Nc1ncc(C(=O)NCCN2CCNC2=O)c2ccc(-c3cccc(F)c3)cc12.
What is the InChIKey of 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide?
The InChIKey is XITGHWBDVILHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-15-3-1-2-13(10-15)14-4-5-16-17(11-14)19(23)26-12-18(16)20(28)24-6-8-27-9-7-25-21(27)29/h1-5,10-12H,6-9H2,(H2,23,26)(H,24,28)(H,25,29).
What are the key properties of 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide?
1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 71678794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).