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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Related Compounds

1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 71678279
1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
CID 71679126
N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide
CID 71678115
1-[2-(3-fluoroanilino)ethyl]imidazolidin-2-one
CID 28580726
6-[4-[[6-(3-fluorophenyl)pyridine-3-carbonyl]amino]piperidin-1-yl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyridazine-3-carboxamide
CID 67268203
7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine
CID 44527392
4-amino-3-methoxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]benzamide
CID 89186326
2-tert-butyl-6-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1H-pyrimidine-5-carboxamide
CID 70760010
3-(3-amino-1H-indazol-5-yl)-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]benzamide
CID 122558701
1-[2-[(3-fluorophenyl)methylamino]ethyl]imidazolidin-2-one
CID 28970678
5-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 90649554
2-(3-methylphenyl)-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrimidine-5-carboxamide
CID 70783959

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).