(1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one

C39H35NO2Sn — CID 15470888

IUPAC(1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccc(N2C(=O)[C@H]3C/C(=C\[Sn](c4ccccc4)(c4ccccc4)c4ccccc4)[C@H](Cc4ccccc4)[C@H]32)cc1
InChIInChI=1S/C21H20NO2.3C6H5.Sn/c1-14-12-19-20(18(14)13-15-6-4-3-5-7-15)22(21(19)23)16-8-10-17(24-2)11-9-16;3*1-2-4-6-5-3-1;/h1,3-11,18-20H,12-13H2,2H3;3*1-5H;/t18-,19-,20+;;;;/m0..../s1
InChIKeyZTEYSLBYHXILNM-SEQYQKHJSA-N
MW668.43 g/mol
LogP5.93
Rot. Bonds8

About (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one

(1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one (PubChem CID 15470888) has the molecular formula C39H35NO2Sn and a molecular weight of 668.43 g/mol. Its IUPAC name is (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one
PubChem CID15470888
Molecular FormulaC39H35NO2Sn
Molecular Weight668.43 g/mol
Exact Mass669.17
IUPAC Name(1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccc(N2C(=O)[C@H]3C/C(=C\[Sn](c4ccccc4)(c4ccccc4)c4ccccc4)[C@H](Cc4ccccc4)[C@H]32)cc1
InChIInChI=1S/C21H20NO2.3C6H5.Sn/c1-14-12-19-20(18(14)13-15-6-4-3-5-7-15)22(21(19)23)16-8-10-17(24-2)11-9-16;3*1-2-4-6-5-3-1;/h1,3-11,18-20H,12-13H2,2H3;3*1-5H;/t18-,19-,20+;;;;/m0..../s1
InChIKeyZTEYSLBYHXILNM-SEQYQKHJSA-N
XLogP5.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.43
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(1S,3E,4S,5R)-6-(4-methoxyphenyl)-7-oxo-3-(tributylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-4-yl]acetate
CID 177410122
(3R,4S)-3-benzyl-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 54114179
ethyl (2R,3S)-3-benzyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 135014634
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
(3R)-3-benzyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 2176488
methyl (3S,5S)-2-benzyl-3-[(2S,3S)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1,2-oxazolidine-5-carboxylate
CID 101200884
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-(4-phenylbutyl)azetidin-2-one
CID 102000373
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
N-benzyl-1-[(2R,3R)-3-ethenyl-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]methanimine oxide
CID 10871411
(3S,4S)-4-cyclohexyl-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 11054921

Frequently Asked Questions

What is the IUPAC name of (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one (CID 15470888) is (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one is COc1ccc(N2C(=O)[C@H]3C/C(=C\[Sn](c4ccccc4)(c4ccccc4)c4ccccc4)[C@H](Cc4ccccc4)[C@H]32)cc1.
What is the InChIKey of (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is ZTEYSLBYHXILNM-SEQYQKHJSA-N. The full InChI is InChI=1S/C21H20NO2.3C6H5.Sn/c1-14-12-19-20(18(14)13-15-6-4-3-5-7-15)22(21(19)23)16-8-10-17(24-2)11-9-16;3*1-2-4-6-5-3-1;/h1,3-11,18-20H,12-13H2,2H3;3*1-5H;/t18-,19-,20+;;;;/m0..../s1.
What are the key properties of (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one?
(1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 668.43 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,4S,5R)-4-benzyl-6-(4-methoxyphenyl)-3-(triphenylstannylmethylidene)-6-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 15470888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).