N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide

C24H19BrCl2N2O4 — CID 98107086

IUPACN-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide
SMILESC[C@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Br)cc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C24H19BrCl2N2O4/c1-13-3-2-4-17-21(13)24(33)29(23(17)32)28(12-20(30)14-5-8-16(25)9-6-14)22(31)15-7-10-18(26)19(27)11-15/h2-3,5-11,13,17,21H,4,12H2,1H3/t13-,17-,21+/m0/s1
InChIKeyTWHFISKCPZPPIL-IBNJYYFUSA-N
MW550.24 g/mol
LogP5.19
Rot. Bonds5

About N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide

N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide (PubChem CID 98107086) has the molecular formula C24H19BrCl2N2O4 and a molecular weight of 550.24 g/mol. Its IUPAC name is N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide
PubChem CID98107086
Molecular FormulaC24H19BrCl2N2O4
Molecular Weight550.24 g/mol
Exact Mass547.99
IUPAC NameN-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide
SMILESC[C@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Br)cc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21
InChIInChI=1S/C24H19BrCl2N2O4/c1-13-3-2-4-17-21(13)24(33)29(23(17)32)28(12-20(30)14-5-8-16(25)9-6-14)22(31)15-7-10-18(26)19(27)11-15/h2-3,5-11,13,17,21H,4,12H2,1H3/t13-,17-,21+/m0/s1
InChIKeyTWHFISKCPZPPIL-IBNJYYFUSA-N
XLogP5.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.24
LogP ≤ 55.19
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide (CID 98107086) is N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide is C[C@H]1C=CC[C@@H]2C(=O)N(N(CC(=O)c3ccc(Br)cc3)C(=O)c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21.
What is the InChIKey of N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide?
The InChIKey is TWHFISKCPZPPIL-IBNJYYFUSA-N. The full InChI is InChI=1S/C24H19BrCl2N2O4/c1-13-3-2-4-17-21(13)24(33)29(23(17)32)28(12-20(30)14-5-8-16(25)9-6-14)22(31)15-7-10-18(26)19(27)11-15/h2-3,5-11,13,17,21H,4,12H2,1H3/t13-,17-,21+/m0/s1.
What are the key properties of N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide?
N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide has a molecular weight of 550.24 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromophenyl)-2-oxoethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 98107086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).