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

C21H24ClN3O4 — CID 98419261

IUPAC1-[[(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](CNC(=O)NC(C)(C)C)(O4)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-11-5-6-12(9-13(11)22)25-17(26)15-14-7-8-21(29-14,16(15)18(25)27)10-23-19(28)24-20(2,3)4/h5-9,14-16H,10H2,1-4H3,(H2,23,24,28)/t14-,15-,16-,21+/m1/s1
InChIKeyVAMPMQGOGIZPGR-PFKNGNAYSA-N
MW417.89 g/mol
LogP2.56
Rot. Bonds3

About 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

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 (PubChem CID 98419261) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID98419261
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name1-[[(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
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](CNC(=O)NC(C)(C)C)(O4)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C21H24ClN3O4/c1-11-5-6-12(9-13(11)22)25-17(26)15-14-7-8-21(29-14,16(15)18(25)27)10-23-19(28)24-20(2,3)4/h5-9,14-16H,10H2,1-4H3,(H2,23,24,28)/t14-,15-,16-,21+/m1/s1
InChIKeyVAMPMQGOGIZPGR-PFKNGNAYSA-N
XLogP2.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(3aS,4R,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 129440460
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
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
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
ethyl 5-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 40589462
benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980
5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 23307006
N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide
CID 1286897
(3aS,4S,7S,7aR)-7-(anilinomethyl)-2-phenyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 50897727
(3aS,4S,7S,7aR)-2-(3-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070496

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@](CNC(=O)NC(C)(C)C)(O4)[C@H]3C2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is VAMPMQGOGIZPGR-PFKNGNAYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-11-5-6-12(9-13(11)22)25-17(26)15-14-7-8-21(29-14,16(15)18(25)27)10-23-19(28)24-20(2,3)4/h5-9,14-16H,10H2,1-4H3,(H2,23,24,28)/t14-,15-,16-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 417.89 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98419261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).