N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide

C20H18N2O4 — CID 7275781

IUPACN-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN(C(=O)c1ccco1)c1ccccc1
InChIInChI=1S/C20H18N2O4/c23-18-15-9-4-5-10-16(15)19(24)22(18)13-21(14-7-2-1-3-8-14)20(25)17-11-6-12-26-17/h1-8,11-12,15-16H,9-10,13H2/t15-,16-/m0/s1
InChIKeyOIWJMDZQZIOVDL-HOTGVXAUSA-N
MW350.37 g/mol
LogP2.84
Rot. Bonds4

About N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide

N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide (PubChem CID 7275781) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide
PubChem CID7275781
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC NameN-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide
SMILESO=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN(C(=O)c1ccco1)c1ccccc1
InChIInChI=1S/C20H18N2O4/c23-18-15-9-4-5-10-16(15)19(24)22(18)13-21(14-7-2-1-3-8-14)20(25)17-11-6-12-26-17/h1-8,11-12,15-16H,9-10,13H2/t15-,16-/m0/s1
InChIKeyOIWJMDZQZIOVDL-HOTGVXAUSA-N
XLogP2.84
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.84
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-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide?
The IUPAC name of N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide (CID 7275781) is N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide.
What is the SMILES notation for N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide?
The canonical SMILES for N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide is O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CN(C(=O)c1ccco1)c1ccccc1.
What is the InChIKey of N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide?
The InChIKey is OIWJMDZQZIOVDL-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-18-15-9-4-5-10-16(15)19(24)22(18)13-21(14-7-2-1-3-8-14)20(25)17-11-6-12-26-17/h1-8,11-12,15-16H,9-10,13H2/t15-,16-/m0/s1.
What are the key properties of N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide?
N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-phenylfuran-2-carboxamide is sourced from PubChem (CID 7275781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).