N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide

C22H15Cl2N3O6 — CID 99734309

IUPACN-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
SMILESO=C(NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2N3O6/c23-11-1-6-14(15(24)9-11)19(28)25-10-22-8-7-16(33-22)17-18(22)21(30)26(20(17)29)12-2-4-13(5-3-12)27(31)32/h1-9,16-18H,10H2,(H,25,28)/t16-,17-,18+,22-/m0/s1
InChIKeyKGKISOOXXVBSEF-AYMMHLMVSA-N
MW488.28 g/mol
LogP3.14
Rot. Bonds5

About N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide

N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide (PubChem CID 99734309) has the molecular formula C22H15Cl2N3O6 and a molecular weight of 488.28 g/mol. Its IUPAC name is N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
PubChem CID99734309
Molecular FormulaC22H15Cl2N3O6
Molecular Weight488.28 g/mol
Exact Mass487.03
IUPAC NameN-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
SMILESO=C(NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H15Cl2N3O6/c23-11-1-6-14(15(24)9-11)19(28)25-10-22-8-7-16(33-22)17-18(22)21(30)26(20(17)29)12-2-4-13(5-3-12)27(31)32/h1-9,16-18H,10H2,(H,25,28)/t16-,17-,18+,22-/m0/s1
InChIKeyKGKISOOXXVBSEF-AYMMHLMVSA-N
XLogP3.14
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[[(3aR,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide
CID 42558423
N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 92905606
(3aS,4R,7R,7aS)-7-(hydroxymethyl)-2-(4-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197854
N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 129413751
(3aS,4R,7R,7aS)-7-[[(5-nitro-2-pyridinyl)amino]methyl]-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100898450
(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555493
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
N-[[(3aS,4S,7R,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]acetamide
CID 124677598
(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 98118362
1-[[(3aS,4R,7R,7aS)-2-(3-chloro-4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-3-tert-butylurea
CID 98419261
5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 23307006

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide (CID 99734309) is N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide is O=C(NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide?
The InChIKey is KGKISOOXXVBSEF-AYMMHLMVSA-N. The full InChI is InChI=1S/C22H15Cl2N3O6/c23-11-1-6-14(15(24)9-11)19(28)25-10-22-8-7-16(33-22)17-18(22)21(30)26(20(17)29)12-2-4-13(5-3-12)27(31)32/h1-9,16-18H,10H2,(H,25,28)/t16-,17-,18+,22-/m0/s1.
What are the key properties of N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide?
N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide has a molecular weight of 488.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,7S,7aR)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 99734309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).