N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide

C24H18N2O5 — CID 4826631

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c27-22(25-16-8-11-20-21(14-16)31-13-3-12-30-20)15-6-9-17(10-7-15)26-23(28)18-4-1-2-5-19(18)24(26)29/h1-2,4-11,14H,3,12-13H2,(H,25,27)
InChIKeyXYRVRMKNMPSIJX-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.90
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 4826631) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID4826631
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc2c(c1)OCCCO2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c27-22(25-16-8-11-20-21(14-16)31-13-3-12-30-20)15-6-9-17(10-7-15)26-23(28)18-4-1-2-5-19(18)24(26)29/h1-2,4-11,14H,3,12-13H2,(H,25,27)
InChIKeyXYRVRMKNMPSIJX-UHFFFAOYSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.90
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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1188835
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 56507697
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
CID 42151409
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 41179911
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrol-1-ylbenzamide
CID 27649854
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(phenylsulfamoyl)benzamide
CID 26712382
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2892787
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide (CID 4826631) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide is O=C(Nc1ccc2c(c1)OCCCO2)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is XYRVRMKNMPSIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-22(25-16-8-11-20-21(14-16)31-13-3-12-30-20)15-6-9-17(10-7-15)26-23(28)18-4-1-2-5-19(18)24(26)29/h1-2,4-11,14H,3,12-13H2,(H,25,27).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 414.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 4826631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).