(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

C14H15BrFNO2 — CID 10568253

IUPAC(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CN2C(=O)[C@H]3C[C@H](Br)[C@@H]2[C@@H]3F)cc1
InChIInChI=1S/C14H15BrFNO2/c1-19-9-4-2-8(3-5-9)7-17-13-11(15)6-10(12(13)16)14(17)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12+,13+/m0/s1
InChIKeyZESBNMLWBUUYJJ-WUHRBBMRSA-N
MW328.18 g/mol
LogP2.53
Rot. Bonds3

About (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one

(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 10568253) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID10568253
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(CN2C(=O)[C@H]3C[C@H](Br)[C@@H]2[C@@H]3F)cc1
InChIInChI=1S/C14H15BrFNO2/c1-19-9-4-2-8(3-5-9)7-17-13-11(15)6-10(12(13)16)14(17)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12+,13+/m0/s1
InChIKeyZESBNMLWBUUYJJ-WUHRBBMRSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
(1R,4S,6S,7R)-6-hydroxy-7-(methoxymethoxy)-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 166680369
[(1S,4S,6R,7S)-7-bromo-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] 4-methylbenzenesulfonate
CID 10367865
(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
(1R,4R,7R)-7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]hept-5-en-3-one
CID 10614726
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
(1R,4R,5S)-2-[(4-methoxyphenyl)methyl]-5-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 102231019
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 7911380
3-fluoro-1-[(4-methoxyphenyl)methyl]azetidine
CID 135395442
3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one (CID 10568253) is (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one is COc1ccc(CN2C(=O)[C@H]3C[C@H](Br)[C@@H]2[C@@H]3F)cc1.
What is the InChIKey of (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZESBNMLWBUUYJJ-WUHRBBMRSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-19-9-4-2-8(3-5-9)7-17-13-11(15)6-10(12(13)16)14(17)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12+,13+/m0/s1.
What are the key properties of (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one?
(1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 328.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7R)-6-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 10568253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).