2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C20H28FN3O2 — CID 130219853

IUPAC2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC=C1c2ccc(CNC(C)(F)CC)cc2CN1C(CCC=O)C(=O)NC
InChIInChI=1S/C20H28FN3O2/c1-5-20(3,21)23-12-15-8-9-17-14(2)24(13-16(17)11-15)18(7-6-10-25)19(26)22-4/h8-11,18,23H,2,5-7,12-13H2,1,3-4H3,(H,22,26)
InChIKeyVHFPJCDQQDFUEY-UHFFFAOYSA-N
MW361.46 g/mol
LogP2.75
Rot. Bonds9

About 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 130219853) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID130219853
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC=C1c2ccc(CNC(C)(F)CC)cc2CN1C(CCC=O)C(=O)NC
InChIInChI=1S/C20H28FN3O2/c1-5-20(3,21)23-12-15-8-9-17-14(2)24(13-16(17)11-15)18(7-6-10-25)19(26)22-4/h8-11,18,23H,2,5-7,12-13H2,1,3-4H3,(H,22,26)
InChIKeyVHFPJCDQQDFUEY-UHFFFAOYSA-N
XLogP2.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 130219853) is 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is C=C1c2ccc(CNC(C)(F)CC)cc2CN1C(CCC=O)C(=O)NC.
What is the InChIKey of 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is VHFPJCDQQDFUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-5-20(3,21)23-12-15-8-9-17-14(2)24(13-16(17)11-15)18(7-6-10-25)19(26)22-4/h8-11,18,23H,2,5-7,12-13H2,1,3-4H3,(H,22,26).
What are the key properties of 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 361.46 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-fluorobutan-2-ylamino)methyl]-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 130219853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).