N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide

C21H18FN3O3 — CID 166404959

IUPACN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=CC(=O)Nc1cc(NC(=O)CCN2C(=C)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C21H18FN3O3/c1-3-19(26)24-18-12-14(8-9-17(18)22)23-20(27)10-11-25-13(2)15-6-4-5-7-16(15)21(25)28/h3-9,12H,1-2,10-11H2,(H,23,27)(H,24,26)
InChIKeySSANSMWMFINZJT-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.41
Rot. Bonds6

About N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide

N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide (PubChem CID 166404959) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
PubChem CID166404959
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC NameN-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
SMILESC=CC(=O)Nc1cc(NC(=O)CCN2C(=C)c3ccccc3C2=O)ccc1F
InChIInChI=1S/C21H18FN3O3/c1-3-19(26)24-18-12-14(8-9-17(18)22)23-20(27)10-11-25-13(2)15-6-4-5-7-16(15)21(25)28/h3-9,12H,1-2,10-11H2,(H,23,27)(H,24,26)
InChIKeySSANSMWMFINZJT-UHFFFAOYSA-N
XLogP3.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylidene-3-oxoisoindol-2-yl)-N-naphthalen-2-ylpropanamide
CID 16590437
N-(5-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2664572
N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16590769
N-(3-chloro-4-methoxyphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591915
3-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 55500082
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(methylcarbamoylamino)propanamide
CID 166403610
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16591753
propan-2-yl 4-[3-(1-methylidene-3-oxoisoindol-2-yl)propanoylamino]benzoate
CID 16598611
N-[5-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166404909
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(3,4-difluorophenyl)propanamide
CID 113202399
N-(2,3-dimethylphenyl)-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 17435886
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)propanamide
CID 113202381

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The IUPAC name of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide (CID 166404959) is N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide is C=CC(=O)Nc1cc(NC(=O)CCN2C(=C)c3ccccc3C2=O)ccc1F.
What is the InChIKey of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
The InChIKey is SSANSMWMFINZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-3-19(26)24-18-12-14(8-9-17(18)22)23-20(27)10-11-25-13(2)15-6-4-5-7-16(15)21(25)28/h3-9,12H,1-2,10-11H2,(H,23,27)(H,24,26).
What are the key properties of N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide?
N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide has a molecular weight of 379.39 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide is sourced from PubChem (CID 166404959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).