N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C24H18N2O5 — CID 56507697

IUPACN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H18N2O5/c27-22(15-9-10-20-21(13-15)31-12-4-11-30-20)25-16-5-3-6-17(14-16)26-23(28)18-7-1-2-8-19(18)24(26)29/h1-3,5-10,13-14H,4,11-12H2,(H,25,27)
InChIKeyGAUPNFALSZCQOA-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.90
Rot. Bonds3

About N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 56507697) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID56507697
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H18N2O5/c27-22(15-9-10-20-21(13-15)31-12-4-11-30-20)25-16-5-3-6-17(14-16)26-23(28)18-7-1-2-8-19(18)24(26)29/h1-3,5-10,13-14H,4,11-12H2,(H,25,27)
InChIKeyGAUPNFALSZCQOA-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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 4826631
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]-4-pyrrol-1-ylbenzamide
CID 56507056
N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28809956
N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2892787
4-cyclopentyloxy-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzamide
CID 56508453
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrrol-1-ylbenzamide
CID 42151409
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
CID 56507674
3-(1,3-benzodioxol-5-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56506794
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4071661
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 56509582

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 56507697) is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is GAUPNFALSZCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c27-22(15-9-10-20-21(13-15)31-12-4-11-30-20)25-16-5-3-6-17(14-16)26-23(28)18-7-1-2-8-19(18)24(26)29/h1-3,5-10,13-14H,4,11-12H2,(H,25,27).
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide 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-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 56507697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).