4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide

C22H26FN5O3 — CID 55453262

IUPAC4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
SMILESCn1ccnc1C(NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1cccc(F)c1
InChIInChI=1S/C22H26FN5O3/c1-27-13-11-24-19(27)18(15-6-4-7-16(23)14-15)25-17(29)8-5-12-28-20(30)22(26-21(28)31)9-2-3-10-22/h4,6-7,11,13-14,18H,2-3,5,8-10,12H2,1H3,(H,25,29)(H,26,31)
InChIKeyMLJBLVKBRNBOHY-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.41
Rot. Bonds7

About 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide

4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 55453262) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
PubChem CID55453262
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Name4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide
SMILESCn1ccnc1C(NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1cccc(F)c1
InChIInChI=1S/C22H26FN5O3/c1-27-13-11-24-19(27)18(15-6-4-7-16(23)14-15)25-17(29)8-5-12-28-20(30)22(26-21(28)31)9-2-3-10-22/h4,6-7,11,13-14,18H,2-3,5,8-10,12H2,1H3,(H,25,29)(H,26,31)
InChIKeyMLJBLVKBRNBOHY-UHFFFAOYSA-N
XLogP2.41
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46647829
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
4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 51334338
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
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
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4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31360214
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-(7,7,9-trimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 46530508
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 46528259
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(tetrazol-1-yl)acetamide
CID 94755834
2-(3-fluorophenyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40952505

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The IUPAC name of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide (CID 55453262) is 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The canonical SMILES for 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide is Cn1ccnc1C(NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1cccc(F)c1.
What is the InChIKey of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
The InChIKey is MLJBLVKBRNBOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-27-13-11-24-19(27)18(15-6-4-7-16(23)14-15)25-17(29)8-5-12-28-20(30)22(26-21(28)31)9-2-3-10-22/h4,6-7,11,13-14,18H,2-3,5,8-10,12H2,1H3,(H,25,29)(H,26,31).
What are the key properties of 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide?
4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 427.48 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 55453262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).