2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide

C16H22FN3O3 — CID 176717949

IUPAC2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1CC2=CCC(C)(CN)C(F)=C2C1=O
InChIInChI=1S/C16H22FN3O3/c1-16(9-18)6-5-10-8-20(15(23)12(10)13(16)17)11(4-3-7-21)14(22)19-2/h5,7,11H,3-4,6,8-9,18H2,1-2H3,(H,19,22)
InChIKeyPOPGEEJIKVASSH-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.44
Rot. Bonds6

About 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 176717949) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID176717949
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1CC2=CCC(C)(CN)C(F)=C2C1=O
InChIInChI=1S/C16H22FN3O3/c1-16(9-18)6-5-10-8-20(15(23)12(10)13(16)17)11(4-3-7-21)14(22)19-2/h5,7,11H,3-4,6,8-9,18H2,1-2H3,(H,19,22)
InChIKeyPOPGEEJIKVASSH-UHFFFAOYSA-N
XLogP0.44
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88274952
2-fluoro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-methoxycyclohexa-1,5-diene-1-carboxamide
CID 88985019
(2E,4E)-5-fluoro-N-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]-2-(2-oxoethyl)hepta-2,4-dienamide
CID 142368191
(2R)-N-[(5Z,7S)-1-(3,3-dimethylbutyl)-6-[(Z)-3-fluoroprop-1-enyl]-5-methyl-1-azacyclododec-5-en-7-yl]-5-oxopyrrolidine-2-carboxamide
CID 143532999
(Z,4E)-4-(2-fluoroethylidene)-3,3-dimethyl-2-(methylamino)-N-[1-[methyl-[(E)-3-methyl-4-oxobut-2-enyl]amino]-1-oxopropan-2-yl]hept-5-enamide
CID 154932378
(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
CID 155357881
2-(5-Fluoro-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-5-oxopentanamide
CID 166993665
2-[4-[(1E)-1-fluorobuta-1,3-dienyl]-3-methyl-5-oxo-2H-pyrrol-1-yl]-N-methyl-5-oxopentanamide
CID 176718028
4-[(4E)-4-(1-fluoropropan-2-ylidene)-3-methyl-2-oxoindol-1-yl]-N-methyl-5-oxopentanamide
CID 163257964
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170581837
(Z,2Z)-2-(1-chloroethylidene)-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methylhex-3-enamide
CID 88275195
4-amino-2-chloro-N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclohexa-1,5-diene-1-carboxamide
CID 88275200

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 176717949) is 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1CC2=CCC(C)(CN)C(F)=C2C1=O.
What is the InChIKey of 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is POPGEEJIKVASSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(9-18)6-5-10-8-20(15(23)12(10)13(16)17)11(4-3-7-21)14(22)19-2/h5,7,11H,3-4,6,8-9,18H2,1-2H3,(H,19,22).
What are the key properties of 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 323.37 g/mol, XLogP of 0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-fluoro-5-methyl-3-oxo-1,6-dihydroisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176717949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).