3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

C22H25FN4O3 — CID 46647829

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1C(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cccc(F)c1
InChIInChI=1S/C22H25FN4O3/c1-26-12-10-24-20(26)19(14-5-4-6-15(23)13-14)25-18(28)9-11-27-21(29)16-7-2-3-8-17(16)22(27)30/h4-6,10,12-13,16-17,19H,2-3,7-9,11H2,1H3,(H,25,28)
InChIKeyYIXUNQLJTNNZFC-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.33
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (PubChem CID 46647829) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
PubChem CID46647829
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
SMILESCn1ccnc1C(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cccc(F)c1
InChIInChI=1S/C22H25FN4O3/c1-26-12-10-24-20(26)19(14-5-4-6-15(23)13-14)25-18(28)9-11-27-21(29)16-7-2-3-8-17(16)22(27)30/h4-6,10,12-13,16-17,19H,2-3,7-9,11H2,1H3,(H,25,28)
InChIKeyYIXUNQLJTNNZFC-UHFFFAOYSA-N
XLogP2.33
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
CID 55453262
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 124818173
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 95134781
(1R)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclohex-3-ene-1-carboxamide
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3-cyclohexyl-N-[(1-methylimidazol-2-yl)-(3-methylphenyl)methyl]propanamide
CID 110442119
4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 51334338
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-hydroxycyclohexyl)urea
CID 94149785
3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 31504084
3-(3-chloro-4-methylphenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 24625692

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide (CID 46647829) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is Cn1ccnc1C(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cccc(F)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
The InChIKey is YIXUNQLJTNNZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-26-12-10-24-20(26)19(14-5-4-6-15(23)13-14)25-18(28)9-11-27-21(29)16-7-2-3-8-17(16)22(27)30/h4-6,10,12-13,16-17,19H,2-3,7-9,11H2,1H3,(H,25,28).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide has a molecular weight of 412.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 46647829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).