11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H19BrN2O2 — CID 3308880

IUPAC11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(Cc2cc(Br)ccc2O)C1
InChIInChI=1S/C18H19BrN2O2/c19-15-4-5-17(22)14(7-15)11-20-8-12-6-13(10-20)16-2-1-3-18(23)21(16)9-12/h1-5,7,12-13,22H,6,8-11H2
InChIKeyWUPFQEDVNYNDOH-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.94
Rot. Bonds2

About 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3308880) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID3308880
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(Cc2cc(Br)ccc2O)C1
InChIInChI=1S/C18H19BrN2O2/c19-15-4-5-17(22)14(7-15)11-20-8-12-6-13(10-20)16-2-1-3-18(23)21(16)9-12/h1-5,7,12-13,22H,6,8-11H2
InChIKeyWUPFQEDVNYNDOH-UHFFFAOYSA-N
XLogP2.94
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3308880) is 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(Cc2cc(Br)ccc2O)C1.
What is the InChIKey of 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is WUPFQEDVNYNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-15-4-5-17(22)14(7-15)11-20-8-12-6-13(10-20)16-2-1-3-18(23)21(16)9-12/h1-5,7,12-13,22H,6,8-11H2.
What are the key properties of 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 375.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(5-bromo-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3308880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).