(1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H22FNO3S — CID 45181912

IUPAC(1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)[C@@H]2C[C@@H]4C=C[C@H]2C4)C3)s1
InChIInChI=1S/C23H22FNO3S/c1-12(26)20-4-5-21(29-20)19-10-16(24)8-15-9-17(28-22(15)19)11-25-23(27)18-7-13-2-3-14(18)6-13/h2-5,8,10,13-14,17-18H,6-7,9,11H2,1H3,(H,25,27)/t13-,14+,17?,18-/m1/s1
InChIKeyRFAJBMJKXIGZQN-TURZLHOUSA-N
MW411.50 g/mol
LogP4.39
Rot. Bonds5

About (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 45181912) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID45181912
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name(1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)[C@@H]2C[C@@H]4C=C[C@H]2C4)C3)s1
InChIInChI=1S/C23H22FNO3S/c1-12(26)20-4-5-21(29-20)19-10-16(24)8-15-9-17(28-22(15)19)11-25-23(27)18-7-13-2-3-14(18)6-13/h2-5,8,10,13-14,17-18H,6-7,9,11H2,1H3,(H,25,27)/t13-,14+,17?,18-/m1/s1
InChIKeyRFAJBMJKXIGZQN-TURZLHOUSA-N
XLogP4.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 45181912) is (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CC(=O)c1ccc(-c2cc(F)cc3c2OC(CNC(=O)[C@@H]2C[C@@H]4C=C[C@H]2C4)C3)s1.
What is the InChIKey of (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is RFAJBMJKXIGZQN-TURZLHOUSA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-12(26)20-4-5-21(29-20)19-10-16(24)8-15-9-17(28-22(15)19)11-25-23(27)18-7-13-2-3-14(18)6-13/h2-5,8,10,13-14,17-18H,6-7,9,11H2,1H3,(H,25,27)/t13-,14+,17?,18-/m1/s1.
What are the key properties of (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 411.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-[[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 45181912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).