2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide

C28H35FN6O3 — CID 58135141

IUPAC2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide
SMILESCc1nc(-c2ccc(F)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)no1
InChIInChI=1S/C28H35FN6O3/c1-19(2)8-7-13-30-26(36)17-34(25-14-21(11-12-24(25)29)28-31-20(3)38-32-28)18-27(37)33(4)35-15-22-9-5-6-10-23(22)16-35/h5-6,9-12,14,19H,7-8,13,15-18H2,1-4H3,(H,30,36)
InChIKeyBLSTYQWWRTTWLR-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.93
Rot. Bonds11

About 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide

2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide (PubChem CID 58135141) has the molecular formula C28H35FN6O3 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide.

Molecular Properties

Compound Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide
PubChem CID58135141
Molecular FormulaC28H35FN6O3
Molecular Weight522.63 g/mol
Exact Mass522.28
IUPAC Name2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide
SMILESCc1nc(-c2ccc(F)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)no1
InChIInChI=1S/C28H35FN6O3/c1-19(2)8-7-13-30-26(36)17-34(25-14-21(11-12-24(25)29)28-31-20(3)38-32-28)18-27(37)33(4)35-15-22-9-5-6-10-23(22)16-35/h5-6,9-12,14,19H,7-8,13,15-18H2,1-4H3,(H,30,36)
InChIKeyBLSTYQWWRTTWLR-UHFFFAOYSA-N
XLogP3.93
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?
The IUPAC name of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide (CID 58135141) is 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide.
What is the SMILES notation for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?
The canonical SMILES for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide is Cc1nc(-c2ccc(F)c(N(CC(=O)NCCCC(C)C)CC(=O)N(C)N3Cc4ccccc4C3)c2)no1.
What is the InChIKey of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?
The InChIKey is BLSTYQWWRTTWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3/c1-19(2)8-7-13-30-26(36)17-34(25-14-21(11-12-24(25)29)28-31-20(3)38-32-28)18-27(37)33(4)35-15-22-9-5-6-10-23(22)16-35/h5-6,9-12,14,19H,7-8,13,15-18H2,1-4H3,(H,30,36).
What are the key properties of 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide?
2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide has a molecular weight of 522.63 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]-2-fluoro-5-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]-N-(4-methylpentyl)acetamide is sourced from PubChem (CID 58135141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).