4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid

C21H25FN4O3 — CID 145069992

IUPAC4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid
SMILESC=CCN1Cc2c(NCc3cccc(NC)c3F)cccc2C1=O.CNC(=O)O
InChIInChI=1S/C19H20FN3O.C2H5NO2/c1-3-10-23-12-15-14(19(23)24)7-5-8-16(15)22-11-13-6-4-9-17(21-2)18(13)20;1-3-2(4)5/h3-9,21-22H,1,10-12H2,2H3;3H,1H3,(H,4,5)
InChIKeyULKFFAAXVIIBGA-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.51
Rot. Bonds6

About 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid

4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid (PubChem CID 145069992) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid.

Molecular Properties

Compound Name4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid
PubChem CID145069992
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid
SMILESC=CCN1Cc2c(NCc3cccc(NC)c3F)cccc2C1=O.CNC(=O)O
InChIInChI=1S/C19H20FN3O.C2H5NO2/c1-3-10-23-12-15-14(19(23)24)7-5-8-16(15)22-11-13-6-4-9-17(21-2)18(13)20;1-3-2(4)5/h3-9,21-22H,1,10-12H2,2H3;3H,1H3,(H,4,5)
InChIKeyULKFFAAXVIIBGA-UHFFFAOYSA-N
XLogP3.51
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid?
The IUPAC name of 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid (CID 145069992) is 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid.
What is the SMILES notation for 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid?
The canonical SMILES for 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid is C=CCN1Cc2c(NCc3cccc(NC)c3F)cccc2C1=O.CNC(=O)O.
What is the InChIKey of 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid?
The InChIKey is ULKFFAAXVIIBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O.C2H5NO2/c1-3-10-23-12-15-14(19(23)24)7-5-8-16(15)22-11-13-6-4-9-17(21-2)18(13)20;1-3-2(4)5/h3-9,21-22H,1,10-12H2,2H3;3H,1H3,(H,4,5).
What are the key properties of 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid?
4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid has a molecular weight of 400.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-3-(methylamino)phenyl]methylamino]-2-prop-2-enyl-3H-isoindol-1-one;methylcarbamic acid is sourced from PubChem (CID 145069992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).