(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one

C18H20BrNO — CID 53301217

IUPAC(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
SMILESO=C1CCC[C@@H]2C=C[C@H](c3ccc(Br)cc3)[C@H]3CCN1[C@@H]32
InChIInChI=1S/C18H20BrNO/c19-14-7-4-12(5-8-14)15-9-6-13-2-1-3-17(21)20-11-10-16(15)18(13)20/h4-9,13,15-16,18H,1-3,10-11H2/t13-,15-,16-,18-/m1/s1
InChIKeyYLVMMDYEKRKXPS-GFOCRRMGSA-N
MW346.27 g/mol
LogP4.12
Rot. Bonds1

About (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one

(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one (PubChem CID 53301217) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one.

Molecular Properties

Compound Name(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
PubChem CID53301217
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
SMILESO=C1CCC[C@@H]2C=C[C@H](c3ccc(Br)cc3)[C@H]3CCN1[C@@H]32
InChIInChI=1S/C18H20BrNO/c19-14-7-4-12(5-8-14)15-9-6-13-2-1-3-17(21)20-11-10-16(15)18(13)20/h4-9,13,15-16,18H,1-3,10-11H2/t13-,15-,16-,18-/m1/s1
InChIKeyYLVMMDYEKRKXPS-GFOCRRMGSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(4S,8R,11R,13S)-11-phenyl-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one
CID 53301218
(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.3.2.04,13]tridec-6-en-12-one
CID 44475798
4-(4-Bromophenyl)-1-methylpyrrolidin-2-one
CID 162669946
3-(4-bromo-2-fluorophenyl)-2-methyl-N,N-di(propan-2-yl)propanamide
CID 139257008
1-((1R,5S)-8-azabicyclo[3.2.1]oct-2-en-8-yl)-3-(2-bromophenyl)propan-1-one
CID 73168765
6-[(4-Bromo-2-fluorophenyl)(fluoro)acetyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 24878355
6-[2-(4-Bromo-2-fluorophenyl)-2-fluoropropanoyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 24878463
3-[(4-Bromo-2-fluorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 57921389
3-[[4-Bromo-2-(trifluoromethyl)phenyl]methyl]-1-cyclohexylpyrrolidin-2-one
CID 66621853
(9aR)-9a-[(4-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
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Frequently Asked Questions

What is the IUPAC name of (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
The IUPAC name of (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one (CID 53301217) is (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one.
What is the SMILES notation for (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
The canonical SMILES for (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one is O=C1CCC[C@@H]2C=C[C@H](c3ccc(Br)cc3)[C@H]3CCN1[C@@H]32.
What is the InChIKey of (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
The InChIKey is YLVMMDYEKRKXPS-GFOCRRMGSA-N. The full InChI is InChI=1S/C18H20BrNO/c19-14-7-4-12(5-8-14)15-9-6-13-2-1-3-17(21)20-11-10-16(15)18(13)20/h4-9,13,15-16,18H,1-3,10-11H2/t13-,15-,16-,18-/m1/s1.
What are the key properties of (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one?
(4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one has a molecular weight of 346.27 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,8R,13R)-5-(4-bromophenyl)-1-azatricyclo[6.4.1.04,13]tridec-6-en-12-one is sourced from PubChem (CID 53301217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).