N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H29N3O4 — CID 44590157

IUPACN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H29N3O4/c1-18(30)8-4-2-7-11-21(25-27-17-22(28-25)19-9-5-3-6-10-19)29-26(31)20-12-13-23-24(16-20)33-15-14-32-23/h3,5-6,9-10,12-13,16-17,21H,2,4,7-8,11,14-15H2,1H3,(H,27,28)(H,29,31)/t21-/m0/s1
InChIKeyFGOREKAQPPMVFS-NRFANRHFSA-N
MW447.54 g/mol
LogP4.86
Rot. Bonds10

About N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 44590157) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID44590157
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H29N3O4/c1-18(30)8-4-2-7-11-21(25-27-17-22(28-25)19-9-5-3-6-10-19)29-26(31)20-12-13-23-24(16-20)33-15-14-32-23/h3,5-6,9-10,12-13,16-17,21H,2,4,7-8,11,14-15H2,1H3,(H,27,28)(H,29,31)/t21-/m0/s1
InChIKeyFGOREKAQPPMVFS-NRFANRHFSA-N
XLogP4.86
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 44590157) is N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(=O)CCCCC[C@H](NC(=O)c1ccc2c(c1)OCCO2)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FGOREKAQPPMVFS-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18(30)8-4-2-7-11-21(25-27-17-22(28-25)19-9-5-3-6-10-19)29-26(31)20-12-13-23-24(16-20)33-15-14-32-23/h3,5-6,9-10,12-13,16-17,21H,2,4,7-8,11,14-15H2,1H3,(H,27,28)(H,29,31)/t21-/m0/s1.
What are the key properties of N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 44590157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).