N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide

C20H17FN2O4 — CID 7279741

IUPACN-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN(C(=O)c1ccco1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4/c21-13-7-9-14(10-8-13)22(20(26)17-6-3-11-27-17)12-23-18(24)15-4-1-2-5-16(15)19(23)25/h1-3,6-11,15-16H,4-5,12H2/t15-,16-/m1/s1
InChIKeyZOYHOQCQPIDLCF-HZPDHXFCSA-N
MW368.36 g/mol
LogP2.97
Rot. Bonds4

About N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide

N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide (PubChem CID 7279741) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
PubChem CID7279741
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC NameN-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
SMILESO=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN(C(=O)c1ccco1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4/c21-13-7-9-14(10-8-13)22(20(26)17-6-3-11-27-17)12-23-18(24)15-4-1-2-5-16(15)19(23)25/h1-3,6-11,15-16H,4-5,12H2/t15-,16-/m1/s1
InChIKeyZOYHOQCQPIDLCF-HZPDHXFCSA-N
XLogP2.97
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.97
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,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide (CID 7279741) is N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide is O=C1[C@@H]2CC=CC[C@H]2C(=O)N1CN(C(=O)c1ccco1)c1ccc(F)cc1.
What is the InChIKey of N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
The InChIKey is ZOYHOQCQPIDLCF-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-13-7-9-14(10-8-13)22(20(26)17-6-3-11-27-17)12-23-18(24)15-4-1-2-5-16(15)19(23)25/h1-3,6-11,15-16H,4-5,12H2/t15-,16-/m1/s1.
What are the key properties of N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide?
N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide has a molecular weight of 368.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide is sourced from PubChem (CID 7279741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).