N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

C21H17ClN2O3 — CID 43859493

IUPACN-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H17ClN2O3/c22-14-4-3-5-15(12-14)23-19(25)13-8-10-16(11-9-13)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-5,8-12,17-18H,6-7H2,(H,23,25)
InChIKeyMQLUJEVMRPTLJB-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.05
Rot. Bonds3

About N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 43859493) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID43859493
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC NameN-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C21H17ClN2O3/c22-14-4-3-5-15(12-14)23-19(25)13-8-10-16(11-9-13)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-5,8-12,17-18H,6-7H2,(H,23,25)
InChIKeyMQLUJEVMRPTLJB-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 2893011
N-(3-chlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 6463205
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
CID 43859499
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 7733866
2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
CID 1217042
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 7270541
4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]phenyl]benzamide
CID 18552976
N-(3-chlorophenyl)-4-propan-2-ylbenzamide
CID 1406456
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
CID 43859477
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 43859493) is N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is O=C(Nc1cccc(Cl)c1)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is MQLUJEVMRPTLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-14-4-3-5-15(12-14)23-19(25)13-8-10-16(11-9-13)24-20(26)17-6-1-2-7-18(17)21(24)27/h1-5,8-12,17-18H,6-7H2,(H,23,25).
What are the key properties of N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 380.83 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 43859493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).