N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

C31H34FN7O4 — CID 22488521

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCN(c3ccnc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C31H34FN7O4/c1-41-26-4-3-23(16-25(26)32)19-37-12-13-38(29-7-9-35-31(36-29)39-11-10-33-21-39)20-24(37)18-30(40)34-8-6-22-2-5-27-28(17-22)43-15-14-42-27/h2-5,7,9-11,16-17,21,24H,6,8,12-15,18-20H2,1H3,(H,34,40)
InChIKeyDJPJRQDDKGGVPS-UHFFFAOYSA-N
MW587.66 g/mol
LogP3.02
Rot. Bonds10

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 22488521) has the molecular formula C31H34FN7O4 and a molecular weight of 587.66 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
PubChem CID22488521
Molecular FormulaC31H34FN7O4
Molecular Weight587.66 g/mol
Exact Mass587.27
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCOc1ccc(CN2CCN(c3ccnc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCCO3)cc1F
InChIInChI=1S/C31H34FN7O4/c1-41-26-4-3-23(16-25(26)32)19-37-12-13-38(29-7-9-35-31(36-29)39-11-10-33-21-39)20-24(37)18-30(40)34-8-6-22-2-5-27-28(17-22)43-15-14-42-27/h2-5,7,9-11,16-17,21,24H,6,8,12-15,18-20H2,1H3,(H,34,40)
InChIKeyDJPJRQDDKGGVPS-UHFFFAOYSA-N
XLogP3.02
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 22488521) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is COc1ccc(CN2CCN(c3ccnc(-n4ccnc4)n3)CC2CC(=O)NCCc2ccc3c(c2)OCCO3)cc1F.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The InChIKey is DJPJRQDDKGGVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O4/c1-41-26-4-3-23(16-25(26)32)19-37-12-13-38(29-7-9-35-31(36-29)39-11-10-33-21-39)20-24(37)18-30(40)34-8-6-22-2-5-27-28(17-22)43-15-14-42-27/h2-5,7,9-11,16-17,21,24H,6,8,12-15,18-20H2,1H3,(H,34,40).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 587.66 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 22488521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).