(1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C23H19NO4 — CID 69106350

IUPAC(1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc2c(cc1N1C(=O)C3C(C1=O)[C@H]1C=C[C@@H]3CC1)oc1ccccc12
InChIInChI=1S/C23H19NO4/c1-27-19-10-15-14-4-2-3-5-17(14)28-18(15)11-16(19)24-22(25)20-12-6-7-13(9-8-12)21(20)23(24)26/h2-7,10-13,20-21H,8-9H2,1H3/t12-,13+,20?,21?
InChIKeyNHZHAYIOAPRSPN-GWEVUABKSA-N
MW373.41 g/mol
LogP4.30
Rot. Bonds2

About (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 69106350) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID69106350
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCOc1cc2c(cc1N1C(=O)C3C(C1=O)[C@H]1C=C[C@@H]3CC1)oc1ccccc12
InChIInChI=1S/C23H19NO4/c1-27-19-10-15-14-4-2-3-5-17(14)28-18(15)11-16(19)24-22(25)20-12-6-7-13(9-8-12)21(20)23(24)26/h2-7,10-13,20-21H,8-9H2,1H3/t12-,13+,20?,21?
InChIKeyNHZHAYIOAPRSPN-GWEVUABKSA-N
XLogP4.30
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.30
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 (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 69106350) is (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is COc1cc2c(cc1N1C(=O)C3C(C1=O)[C@H]1C=C[C@@H]3CC1)oc1ccccc12.
What is the InChIKey of (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is NHZHAYIOAPRSPN-GWEVUABKSA-N. The full InChI is InChI=1S/C23H19NO4/c1-27-19-10-15-14-4-2-3-5-17(14)28-18(15)11-16(19)24-22(25)20-12-6-7-13(9-8-12)21(20)23(24)26/h2-7,10-13,20-21H,8-9H2,1H3/t12-,13+,20?,21?.
What are the key properties of (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 373.41 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(2-methoxydibenzofuran-3-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 69106350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).