N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

C23H21ClN2O6 — CID 55461242

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C23H21ClN2O6/c24-17-10-19-20(32-8-2-7-31-19)11-18(17)25-21(27)13-4-5-15-16(9-13)23(29)26(22(15)28)12-14-3-1-6-30-14/h4-5,9-11,14H,1-3,6-8,12H2,(H,25,27)
InChIKeyUHJXUEBXDRHXAR-UHFFFAOYSA-N
MW456.88 g/mol
LogP3.53
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 55461242) has the molecular formula C23H21ClN2O6 and a molecular weight of 456.88 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
PubChem CID55461242
Molecular FormulaC23H21ClN2O6
Molecular Weight456.88 g/mol
Exact Mass456.11
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIInChI=1S/C23H21ClN2O6/c24-17-10-19-20(32-8-2-7-31-19)11-18(17)25-21(27)13-4-5-15-16(9-13)23(29)26(22(15)28)12-14-3-1-6-30-14/h4-5,9-11,14H,1-3,6-8,12H2,(H,25,27)
InChIKeyUHJXUEBXDRHXAR-UHFFFAOYSA-N
XLogP3.53
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
N-(2-methylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362773
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-(2-amino-5-methoxyphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide;hydrochloride
CID 119420902
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoate
CID 6982548
dimethyl 2-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 17361700
N-(2-ethoxyphenyl)-1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 1330274
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-(5-phenyl-1H-pyrazol-4-yl)isoindole-5-carboxamide
CID 71912689
N-(2-cyclopropyl-1,3-dihydroisoindol-4-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 75450005
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55341353

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide (CID 55461242) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCCO2)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is UHJXUEBXDRHXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6/c24-17-10-19-20(32-8-2-7-31-19)11-18(17)25-21(27)13-4-5-15-16(9-13)23(29)26(22(15)28)12-14-3-1-6-30-14/h4-5,9-11,14H,1-3,6-8,12H2,(H,25,27).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 456.88 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 55461242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).