11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C22H18N2O4 — CID 146473406

IUPAC11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C1C=CC2C3C(=O)N(c4ccc(O)cc4)C(=O)C3C1N2Cc1ccccc1
InChIInChI=1S/C22H18N2O4/c25-15-8-6-14(7-9-15)24-21(27)18-16-10-11-17(26)20(19(18)22(24)28)23(16)12-13-4-2-1-3-5-13/h1-11,16,18-20,25H,12H2
InChIKeyBDKRRMKQNPLYPX-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.89
Rot. Bonds3

About 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 146473406) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID146473406
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C1C=CC2C3C(=O)N(c4ccc(O)cc4)C(=O)C3C1N2Cc1ccccc1
InChIInChI=1S/C22H18N2O4/c25-15-8-6-14(7-9-15)24-21(27)18-16-10-11-17(26)20(19(18)22(24)28)23(16)12-13-4-2-1-3-5-13/h1-11,16,18-20,25H,12H2
InChIKeyBDKRRMKQNPLYPX-UHFFFAOYSA-N
XLogP1.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 146473406) is 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is O=C1C=CC2C3C(=O)N(c4ccc(O)cc4)C(=O)C3C1N2Cc1ccccc1.
What is the InChIKey of 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is BDKRRMKQNPLYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c25-15-8-6-14(7-9-15)24-21(27)18-16-10-11-17(26)20(19(18)22(24)28)23(16)12-13-4-2-1-3-5-13/h1-11,16,18-20,25H,12H2.
What are the key properties of 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 374.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 146473406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).