(6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one

C25H25NO3 — CID 135062654

IUPAC(6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one
SMILESC=C1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H]2/C(OC)=C(/c2ccccc2)C1=C
InChIInChI=1S/C25H25NO3/c1-17-14-15-26-22(24(25(26)27)29-16-19-10-6-4-7-11-19)23(28-3)21(18(17)2)20-12-8-5-9-13-20/h4-13,22,24H,1-2,14-16H2,3H3/b23-21-/t22-,24+/m0/s1
InChIKeyTVWCRWCPWYFLNA-BNGMOKLISA-N
MW387.48 g/mol
LogP4.36
Rot. Bonds5

About (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one

(6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one (PubChem CID 135062654) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one.

Molecular Properties

Compound Name(6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one
PubChem CID135062654
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one
SMILESC=C1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H]2/C(OC)=C(/c2ccccc2)C1=C
InChIInChI=1S/C25H25NO3/c1-17-14-15-26-22(24(25(26)27)29-16-19-10-6-4-7-11-19)23(28-3)21(18(17)2)20-12-8-5-9-13-20/h4-13,22,24H,1-2,14-16H2,3H3/b23-21-/t22-,24+/m0/s1
InChIKeyTVWCRWCPWYFLNA-BNGMOKLISA-N
XLogP4.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one?
The IUPAC name of (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one (CID 135062654) is (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one.
What is the SMILES notation for (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one?
The canonical SMILES for (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one is C=C1CCN2C(=O)[C@H](OCc3ccccc3)[C@@H]2/C(OC)=C(/c2ccccc2)C1=C.
What is the InChIKey of (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one?
The InChIKey is TVWCRWCPWYFLNA-BNGMOKLISA-N. The full InChI is InChI=1S/C25H25NO3/c1-17-14-15-26-22(24(25(26)27)29-16-19-10-6-4-7-11-19)23(28-3)21(18(17)2)20-12-8-5-9-13-20/h4-13,22,24H,1-2,14-16H2,3H3/b23-21-/t22-,24+/m0/s1.
What are the key properties of (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one?
(6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one has a molecular weight of 387.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8R,9R)-7-methoxy-4,5-dimethylidene-6-phenyl-9-phenylmethoxy-1-azabicyclo[6.2.0]dec-6-en-10-one is sourced from PubChem (CID 135062654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).