(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one

C14H14BrNO2 — CID 10614726

IUPAC(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCOc1ccc(CN2C(=O)[C@H]3C=C[C@@H]2[C@@H]3Br)cc1
InChIInChI=1S/C14H14BrNO2/c1-18-10-4-2-9(3-5-10)8-16-12-7-6-11(13(12)15)14(16)17/h2-7,11-13H,8H2,1H3/t11-,12+,13+/m0/s1
InChIKeySXULYEMARHKKHH-YNEHKIRRSA-N
MW308.18 g/mol
LogP2.36
Rot. Bonds3

About (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one

(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one (PubChem CID 10614726) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one.

Molecular Properties

Compound Name(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
PubChem CID10614726
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
SMILESCOc1ccc(CN2C(=O)[C@H]3C=C[C@@H]2[C@@H]3Br)cc1
InChIInChI=1S/C14H14BrNO2/c1-18-10-4-2-9(3-5-10)8-16-12-7-6-11(13(12)15)14(16)17/h2-7,11-13H,8H2,1H3/t11-,12+,13+/m0/s1
InChIKeySXULYEMARHKKHH-YNEHKIRRSA-N
XLogP2.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
CID 74020999
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 10568253
(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(1S,4R,6S,9R,11S,14R)-2,7,12-tris[(4-methoxyphenyl)methyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-15,17,19-triene-3,8,13-trione
CID 56965843
5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione
CID 75233524
2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-5-methyl-1,3-oxazolidin-4-one
CID 13095133
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 150666974
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-4-phenyl-4H-pyrimidin-2-one
CID 134944587
(3R,6S)-3-hydroxy-1,4-bis[(4-methoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 11047909

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
The IUPAC name of (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one (CID 10614726) is (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one.
What is the SMILES notation for (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
The canonical SMILES for (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one is COc1ccc(CN2C(=O)[C@H]3C=C[C@@H]2[C@@H]3Br)cc1.
What is the InChIKey of (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
The InChIKey is SXULYEMARHKKHH-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-18-10-4-2-9(3-5-10)8-16-12-7-6-11(13(12)15)14(16)17/h2-7,11-13H,8H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one?
(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one has a molecular weight of 308.18 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one is sourced from PubChem (CID 10614726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).