N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide

C16H14N2O5 — CID 98232876

IUPACN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3O2)c1
InChIInChI=1S/C16H14N2O5/c1-22-9-4-2-3-8(7-9)14(19)17-18-15(20)12-10-5-6-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)/t10-,11-,12-,13+/m0/s1
InChIKeyIGKRMRJBZRFISX-ZDEQEGDKSA-N
MW314.30 g/mol
LogP0.28
Rot. Bonds3

About N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide

N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide (PubChem CID 98232876) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide
PubChem CID98232876
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3O2)c1
InChIInChI=1S/C16H14N2O5/c1-22-9-4-2-3-8(7-9)14(19)17-18-15(20)12-10-5-6-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)/t10-,11-,12-,13+/m0/s1
InChIKeyIGKRMRJBZRFISX-ZDEQEGDKSA-N
XLogP0.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-hydroxybenzamide
CID 98259989
N-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
CID 124836631
N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methoxybenzamide
CID 51571769
N-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-methoxybenzamide
CID 98048902
N-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methoxybenzamide
CID 1007104
N-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methoxybenzamide
CID 1007105
N-[(1R,2R,6R,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-ethoxybenzamide
CID 129438645
N-[(1S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 131841737
N-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methoxybenzamide
CID 124724686
N-cyclopropyl-3-methoxybenzamide
CID 900156
N'-(4-aminobenzoyl)-3-methoxybenzohydrazide
CID 684303
3-methoxy-N-[3-[(3-methoxybenzoyl)amino]propyl]benzamide
CID 2167030

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide (CID 98232876) is N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)NN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3O2)c1.
What is the InChIKey of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide?
The InChIKey is IGKRMRJBZRFISX-ZDEQEGDKSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-9-4-2-3-8(7-9)14(19)17-18-15(20)12-10-5-6-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)/t10-,11-,12-,13+/m0/s1.
What are the key properties of N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide?
N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide has a molecular weight of 314.30 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 98232876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).