(1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one

C20H20INO3 — CID 10003837

IUPAC(1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H]2[C@@H](I)[C@H](c2ccccc2)O[C@@H]3C)cc1
InChIInChI=1S/C20H20INO3/c1-12-16-18(17(21)19(25-12)13-6-4-3-5-7-13)22(20(16)23)14-8-10-15(24-2)11-9-14/h3-12,16-19H,1-2H3/t12-,16-,17-,18-,19+/m1/s1
InChIKeyZAWJGFKKXXLULW-FXJWEYNDSA-N
MW449.29 g/mol
LogP3.99
Rot. Bonds3

About (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one

(1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one (PubChem CID 10003837) has the molecular formula C20H20INO3 and a molecular weight of 449.29 g/mol. Its IUPAC name is (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one
PubChem CID10003837
Molecular FormulaC20H20INO3
Molecular Weight449.29 g/mol
Exact Mass449.05
IUPAC Name(1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one
SMILESCOc1ccc(N2C(=O)[C@H]3[C@@H]2[C@@H](I)[C@H](c2ccccc2)O[C@@H]3C)cc1
InChIInChI=1S/C20H20INO3/c1-12-16-18(17(21)19(25-12)13-6-4-3-5-7-13)22(20(16)23)14-8-10-15(24-2)11-9-14/h3-12,16-19H,1-2H3/t12-,16-,17-,18-,19+/m1/s1
InChIKeyZAWJGFKKXXLULW-FXJWEYNDSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one with MolForge

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Launch Full Analysis

Related Compounds

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(1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one
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(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(3S,3aS,6S,6aR)-1,4-bis(4-methoxyphenyl)-3-methyl-6-phenoxy-3,3a,6,6a-tetrahydropyrrolo[3,2-b]pyrrole-2,5-dione
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(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-phenylsulfanylazetidin-2-one
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(2S)-3-(4-methoxyphenyl)-6-methyl-2,5-diphenyl-2H-1,3-oxazin-4-one
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CID 124775903

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one (CID 10003837) is (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one is COc1ccc(N2C(=O)[C@H]3[C@@H]2[C@@H](I)[C@H](c2ccccc2)O[C@@H]3C)cc1.
What is the InChIKey of (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one?
The InChIKey is ZAWJGFKKXXLULW-FXJWEYNDSA-N. The full InChI is InChI=1S/C20H20INO3/c1-12-16-18(17(21)19(25-12)13-6-4-3-5-7-13)22(20(16)23)14-8-10-15(24-2)11-9-14/h3-12,16-19H,1-2H3/t12-,16-,17-,18-,19+/m1/s1.
What are the key properties of (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one?
(1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one has a molecular weight of 449.29 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 10003837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).