11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C22H17BrN2O3 — CID 146473412

IUPAC11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C1C=CC2C3C(=O)N(c4ccccc4)C(=O)C3C1N2Cc1cccc(Br)c1
InChIInChI=1S/C22H17BrN2O3/c23-14-6-4-5-13(11-14)12-24-16-9-10-17(26)20(24)19-18(16)21(27)25(22(19)28)15-7-2-1-3-8-15/h1-11,16,18-20H,12H2
InChIKeyPUWQTBNHLAGJFK-UHFFFAOYSA-N
MW437.29 g/mol
LogP2.95
Rot. Bonds3

About 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 146473412) has the molecular formula C22H17BrN2O3 and a molecular weight of 437.29 g/mol. Its IUPAC name is 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID146473412
Molecular FormulaC22H17BrN2O3
Molecular Weight437.29 g/mol
Exact Mass436.04
IUPAC Name11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C1C=CC2C3C(=O)N(c4ccccc4)C(=O)C3C1N2Cc1cccc(Br)c1
InChIInChI=1S/C22H17BrN2O3/c23-14-6-4-5-13(11-14)12-24-16-9-10-17(26)20(24)19-18(16)21(27)25(22(19)28)15-7-2-1-3-8-15/h1-11,16,18-20H,12H2
InChIKeyPUWQTBNHLAGJFK-UHFFFAOYSA-N
XLogP2.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 146473412) is 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is O=C1C=CC2C3C(=O)N(c4ccccc4)C(=O)C3C1N2Cc1cccc(Br)c1.
What is the InChIKey of 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is PUWQTBNHLAGJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O3/c23-14-6-4-5-13(11-14)12-24-16-9-10-17(26)20(24)19-18(16)21(27)25(22(19)28)15-7-2-1-3-8-15/h1-11,16,18-20H,12H2.
What are the key properties of 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 437.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 146473412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).