(2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one

C24H23BrN2O2 — CID 154717628

IUPAC(2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one
SMILESCC1(C)OCC2[C@@H]3C(=C(c4ccccc4)/C(=C/Br)N21)C(=O)N3Cc1ccccc1
InChIInChI=1S/C24H23BrN2O2/c1-24(2)27-18(13-25)20(17-11-7-4-8-12-17)21-22(19(27)15-29-24)26(23(21)28)14-16-9-5-3-6-10-16/h3-13,19,22H,14-15H2,1-2H3/b18-13-/t19?,22-/m1/s1
InChIKeyOLTNCFHZLVYLTE-BSQNFFHQSA-N
MW451.36 g/mol
LogP4.54
Rot. Bonds3

About (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one

(2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one (PubChem CID 154717628) has the molecular formula C24H23BrN2O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one.

Molecular Properties

Compound Name(2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one
PubChem CID154717628
Molecular FormulaC24H23BrN2O2
Molecular Weight451.36 g/mol
Exact Mass450.09
IUPAC Name(2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one
SMILESCC1(C)OCC2[C@@H]3C(=C(c4ccccc4)/C(=C/Br)N21)C(=O)N3Cc1ccccc1
InChIInChI=1S/C24H23BrN2O2/c1-24(2)27-18(13-25)20(17-11-7-4-8-12-17)21-22(19(27)15-29-24)26(23(21)28)14-16-9-5-3-6-10-16/h3-13,19,22H,14-15H2,1-2H3/b18-13-/t19?,22-/m1/s1
InChIKeyOLTNCFHZLVYLTE-BSQNFFHQSA-N
XLogP4.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one with MolForge

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Related Compounds

tert-butyl (1S,4Z)-8-benzyl-4-(bromomethylidene)-2-(hydroxymethyl)-7-oxo-5-phenyl-3,8-diazabicyclo[4.2.0]oct-5-ene-3-carboxylate
CID 154717627
tert-butyl 4-[(2S,3Z)-1-benzyl-3-(3-bromo-1-phenylprop-2-ynylidene)-4-oxoazetidin-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 154723380

Frequently Asked Questions

What is the IUPAC name of (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one?
The IUPAC name of (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one (CID 154717628) is (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one.
What is the SMILES notation for (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one?
The canonical SMILES for (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one is CC1(C)OCC2[C@@H]3C(=C(c4ccccc4)/C(=C/Br)N21)C(=O)N3Cc1ccccc1.
What is the InChIKey of (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one?
The InChIKey is OLTNCFHZLVYLTE-BSQNFFHQSA-N. The full InChI is InChI=1S/C24H23BrN2O2/c1-24(2)27-18(13-25)20(17-11-7-4-8-12-17)21-22(19(27)15-29-24)26(23(21)28)14-16-9-5-3-6-10-16/h3-13,19,22H,14-15H2,1-2H3/b18-13-/t19?,22-/m1/s1.
What are the key properties of (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one?
(2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one has a molecular weight of 451.36 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7Z)-3-benzyl-7-(bromomethylidene)-9,9-dimethyl-6-phenyl-10-oxa-3,8-diazatricyclo[6.3.0.02,5]undec-5-en-4-one is sourced from PubChem (CID 154717628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).