3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid

C21H24N2O4 — CID 1292205

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C21H24N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,9-10,13,15-16H,1-2,5-8,11-12H2,(H,26,27)/t15-,16+
InChIKeyJJFITPHGSXPRIH-IYBDPMFKSA-N
MW368.43 g/mol
LogP3.22
Rot. Bonds3

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid (PubChem CID 1292205) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid
PubChem CID1292205
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1
InChIInChI=1S/C21H24N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,9-10,13,15-16H,1-2,5-8,11-12H2,(H,26,27)/t15-,16+
InChIKeyJJFITPHGSXPRIH-IYBDPMFKSA-N
XLogP3.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-piperidin-1-ylbenzamide
CID 2927866
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-fluorobenzoic acid
CID 103979266
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-morpholin-4-ylbenzoic acid
CID 7431149
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-6-methylbenzoic acid
CID 104962826
2-[5-[(4-methylphenyl)carbamoyl]-2-piperidin-1-ylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 127040271

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid (CID 1292205) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid is O=C(O)c1ccc(N2CCCCCC2)c(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)c1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid?
The InChIKey is JJFITPHGSXPRIH-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-19-15-7-3-4-8-16(15)20(25)23(19)18-13-14(21(26)27)9-10-17(18)22-11-5-1-2-6-12-22/h3-4,9-10,13,15-16H,1-2,5-8,11-12H2,(H,26,27)/t15-,16+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid?
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-(azepan-1-yl)benzoic acid is sourced from PubChem (CID 1292205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).