1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide

C21H20FN5O2 — CID 71679785

IUPAC1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide
SMILESCNC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1
InChIInChI=1S/C21H20FN5O2/c1-24-21(29)27-10-15(11-27)26-20(28)18-9-25-19(23)17-8-13(5-6-16(17)18)12-3-2-4-14(22)7-12/h2-9,15H,10-11H2,1H3,(H2,23,25)(H,24,29)(H,26,28)
InChIKeyPLDRQEZDTLWZIK-UHFFFAOYSA-N
MW393.42 g/mol
LogP2.38
Rot. Bonds3

About 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide

1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide (PubChem CID 71679785) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide
PubChem CID71679785
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide
SMILESCNC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1
InChIInChI=1S/C21H20FN5O2/c1-24-21(29)27-10-15(11-27)26-20(28)18-9-25-19(23)17-8-13(5-6-16(17)18)12-3-2-4-14(22)7-12/h2-9,15H,10-11H2,1H3,(H2,23,25)(H,24,29)(H,26,28)
InChIKeyPLDRQEZDTLWZIK-UHFFFAOYSA-N
XLogP2.38
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide?
The IUPAC name of 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide (CID 71679785) is 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide is CNC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1.
What is the InChIKey of 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide?
The InChIKey is PLDRQEZDTLWZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c1-24-21(29)27-10-15(11-27)26-20(28)18-9-25-19(23)17-8-13(5-6-16(17)18)12-3-2-4-14(22)7-12/h2-9,15H,10-11H2,1H3,(H2,23,25)(H,24,29)(H,26,28).
What are the key properties of 1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide?
1-amino-7-(3-fluorophenyl)-N-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.38, 3 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-[1-(methylcarbamoyl)azetidin-3-yl]isoquinoline-4-carboxamide is sourced from PubChem (CID 71679785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).