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

C27H22N2O3 — CID 570392

IUPACN-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESO=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccccc1
InChIInChI=1S/C27H22N2O3/c30-25(20-14-8-3-9-15-20)28-29-26(31)23-21(18-10-4-1-5-11-18)16-17-22(24(23)27(29)32)19-12-6-2-7-13-19/h1-17,21-24H,(H,28,30)
InChIKeySFBZTOORZNQQMW-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.07
Rot. Bonds4

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

N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 570392) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID570392
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC NameN-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESO=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccccc1
InChIInChI=1S/C27H22N2O3/c30-25(20-14-8-3-9-15-20)28-29-26(31)23-21(18-10-4-1-5-11-18)16-17-22(24(23)27(29)32)19-12-6-2-7-13-19/h1-17,21-24H,(H,28,30)
InChIKeySFBZTOORZNQQMW-UHFFFAOYSA-N
XLogP4.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 570392) is N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is O=C(NN1C(=O)C2C(c3ccccc3)C=CC(c3ccccc3)C2C1=O)c1ccccc1.
What is the InChIKey of N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is SFBZTOORZNQQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-25(20-14-8-3-9-15-20)28-29-26(31)23-21(18-10-4-1-5-11-18)16-17-22(24(23)27(29)32)19-12-6-2-7-13-19/h1-17,21-24H,(H,28,30).
What are the key properties of N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 422.48 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 570392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).