4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide

C23H22FN3O4 — CID 31360214

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
SMILESCn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIInChI=1S/C23H22FN3O4/c1-27-10-9-25-23(27)22(16-3-2-4-17(24)13-16)26-21(29)8-6-18(28)15-5-7-19-20(14-15)31-12-11-30-19/h2-5,7,9-10,13-14,22H,6,8,11-12H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyDKGDKDNGBNJIIJ-QFIPXVFZSA-N
MW423.44 g/mol
LogP3.20
Rot. Bonds7

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide (PubChem CID 31360214) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
PubChem CID31360214
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
SMILESCn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1
InChIInChI=1S/C23H22FN3O4/c1-27-10-9-25-23(27)22(16-3-2-4-17(24)13-16)26-21(29)8-6-18(28)15-5-7-19-20(14-15)31-12-11-30-19/h2-5,7,9-10,13-14,22H,6,8,11-12H2,1H3,(H,26,29)/t22-/m0/s1
InChIKeyDKGDKDNGBNJIIJ-QFIPXVFZSA-N
XLogP3.20
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
3-(1,3-benzodioxol-5-yl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 31504084
4-(2,5-dimethylthiophen-3-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 51334338
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-oxobutanamide
CID 60520260
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
3-(3-chloro-4-methylphenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 24625692
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-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 31503143
4-(4-bromophenyl)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-oxobutanamide
CID 31357215
4-(4-bromophenyl)-N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide
CID 31505126
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide (CID 31360214) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide is Cn1ccnc1[C@@H](NC(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1cccc(F)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
The InChIKey is DKGDKDNGBNJIIJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-27-10-9-25-23(27)22(16-3-2-4-17(24)13-16)26-21(29)8-6-18(28)15-5-7-19-20(14-15)31-12-11-30-19/h2-5,7,9-10,13-14,22H,6,8,11-12H2,1H3,(H,26,29)/t22-/m0/s1.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide has a molecular weight of 423.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-oxobutanamide is sourced from PubChem (CID 31360214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).