(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

C20H19NO3 — CID 68548434

IUPAC(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1cc2cc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H]([C@@H]6C[C@@H]65)[C@@H]4C3=O)ccc2o1
InChIInChI=1S/C20H19NO3/c1-9-6-10-7-11(2-5-16(10)24-9)21-19(22)17-12-3-4-13(15-8-14(12)15)18(17)20(21)23/h2,5-7,12-15,17-18H,3-4,8H2,1H3/t12-,13+,14-,15+,17-,18+
InChIKeyYRFRCOYCYMVSEY-IGCPOSHWSA-N
MW321.38 g/mol
LogP3.52
Rot. Bonds1

About (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione

(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (PubChem CID 68548434) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
PubChem CID68548434
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
SMILESCc1cc2cc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H]([C@@H]6C[C@@H]65)[C@@H]4C3=O)ccc2o1
InChIInChI=1S/C20H19NO3/c1-9-6-10-7-11(2-5-16(10)24-9)21-19(22)17-12-3-4-13(15-8-14(12)15)18(17)20(21)23/h2,5-7,12-15,17-18H,3-4,8H2,1H3/t12-,13+,14-,15+,17-,18+
InChIKeyYRFRCOYCYMVSEY-IGCPOSHWSA-N
XLogP3.52
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione (CID 68548434) is (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is Cc1cc2cc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H]([C@@H]6C[C@@H]65)[C@@H]4C3=O)ccc2o1.
What is the InChIKey of (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
The InChIKey is YRFRCOYCYMVSEY-IGCPOSHWSA-N. The full InChI is InChI=1S/C20H19NO3/c1-9-6-10-7-11(2-5-16(10)24-9)21-19(22)17-12-3-4-13(15-8-14(12)15)18(17)20(21)23/h2,5-7,12-15,17-18H,3-4,8H2,1H3/t12-,13+,14-,15+,17-,18+.
What are the key properties of (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione?
(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione has a molecular weight of 321.38 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione is sourced from PubChem (CID 68548434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).