3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide

C21H25ClN2O5 — CID 9048919

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H25ClN2O5/c22-16-10-13(11-17-19(16)29-9-3-8-28-17)12-23-18(25)6-7-24-20(26)14-4-1-2-5-15(14)21(24)27/h10-11,14-15H,1-9,12H2,(H,23,25)/t14-,15+
InChIKeyRUQYDIXPBGMYSR-GASCZTMLSA-N
MW420.89 g/mol
LogP2.68
Rot. Bonds5

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide

3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide (PubChem CID 9048919) has the molecular formula C21H25ClN2O5 and a molecular weight of 420.89 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
PubChem CID9048919
Molecular FormulaC21H25ClN2O5
Molecular Weight420.89 g/mol
Exact Mass420.15
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C21H25ClN2O5/c22-16-10-13(11-17-19(16)29-9-3-8-28-17)12-23-18(25)6-7-24-20(26)14-4-1-2-5-15(14)21(24)27/h10-11,14-15H,1-9,12H2,(H,23,25)/t14-,15+
InChIKeyRUQYDIXPBGMYSR-GASCZTMLSA-N
XLogP2.68
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 52.68
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 55395050
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]acetamide
CID 98318397
3-(benzimidazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide
CID 17484178
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483290
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(3-fluorophenyl)propanamide
CID 31948854
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-pyrazol-1-ylacetamide
CID 93242322
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9405641
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607
2-amino-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784627

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide (CID 9048919) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?
The InChIKey is RUQYDIXPBGMYSR-GASCZTMLSA-N. The full InChI is InChI=1S/C21H25ClN2O5/c22-16-10-13(11-17-19(16)29-9-3-8-28-17)12-23-18(25)6-7-24-20(26)14-4-1-2-5-15(14)21(24)27/h10-11,14-15H,1-9,12H2,(H,23,25)/t14-,15+.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide has a molecular weight of 420.89 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propanamide is sourced from PubChem (CID 9048919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).