(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide

C25H30FN3O3 — CID 172614171

IUPAC(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
SMILESCC(C)c1cc(C(=O)N2Cc3cccc(N(C)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1F
InChIInChI=1S/C25H30FN3O3/c1-16(2)18-12-19(23(30)13-21(18)26)25(32)29-14-17-8-6-9-22(20(17)15-29)28(5)24(31)10-7-11-27(3)4/h6-10,12-13,16,30H,11,14-15H2,1-5H3/b10-7+
InChIKeyJEAAJNYBVYHXPW-JXMROGBWSA-N
MW439.53 g/mol
LogP3.89
Rot. Bonds6

About (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide (PubChem CID 172614171) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
PubChem CID172614171
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC Name(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide
SMILESCC(C)c1cc(C(=O)N2Cc3cccc(N(C)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1F
InChIInChI=1S/C25H30FN3O3/c1-16(2)18-12-19(23(30)13-21(18)26)25(32)29-14-17-8-6-9-22(20(17)15-29)28(5)24(31)10-7-11-27(3)4/h6-10,12-13,16,30H,11,14-15H2,1-5H3/b10-7+
InChIKeyJEAAJNYBVYHXPW-JXMROGBWSA-N
XLogP3.89
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide (CID 172614171) is (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide is CC(C)c1cc(C(=O)N2Cc3cccc(N(C)C(=O)/C=C/CN(C)C)c3C2)c(O)cc1F.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?
The InChIKey is JEAAJNYBVYHXPW-JXMROGBWSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-16(2)18-12-19(23(30)13-21(18)26)25(32)29-14-17-8-6-9-22(20(17)15-29)28(5)24(31)10-7-11-27(3)4/h6-10,12-13,16,30H,11,14-15H2,1-5H3/b10-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide?
(E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide has a molecular weight of 439.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-(4-fluoro-2-hydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-4-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 172614171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).