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

C16H14N2O5 — CID 98592599

IUPACN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C16H14N2O5/c1-22-9-5-3-2-4-8(9)14(19)17-18-15(20)12-10-6-7-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)/t10-,11-,12-,13+/m1/s1
InChIKeyDUDMCOLAOVMIEZ-LPWJVIDDSA-N
MW314.30 g/mol
LogP0.28
Rot. Bonds3

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

N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide (PubChem CID 98592599) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide
PubChem CID98592599
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC NameN-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1
InChIInChI=1S/C16H14N2O5/c1-22-9-5-3-2-4-8(9)14(19)17-18-15(20)12-10-6-7-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)/t10-,11-,12-,13+/m1/s1
InChIKeyDUDMCOLAOVMIEZ-LPWJVIDDSA-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,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-3-methoxybenzamide
CID 98232876
2-methoxy-N-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)benzamide
CID 5115588
N-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)-2-(2-methylphenoxy)acetamide
CID 2945747
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
(3aR,4S,7S,7aS)-2-[(E)-(2-methoxyphenyl)methylideneamino]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98521435
2-methoxybenzohydrazide
CID 24051
(Z)-but-2-ene;2-methoxy-N-methylbenzamide
CID 144547446
N-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-ethoxybenzamide
CID 5066019
2-chloro-N-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 124714552
2-methoxy-N-[4-[(2-methoxybenzoyl)amino]cyclohexyl]benzamide
CID 1235931
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-chloro-N-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11935636

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide (CID 98592599) is N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1.
What is the InChIKey of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide?
The InChIKey is DUDMCOLAOVMIEZ-LPWJVIDDSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-9-5-3-2-4-8(9)14(19)17-18-15(20)12-10-6-7-11(23-10)13(12)16(18)21/h2-7,10-13H,1H3,(H,17,19)/t10-,11-,12-,13+/m1/s1.
What are the key properties of N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide?
N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-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,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 98592599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).