methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate

C23H18Cl2N2O4 — CID 11328580

IUPACmethyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate
SMILESCOC(=O)[C@]12[C@@H](c3ccccc3)C(=O)N[C@@H](c3ccoc3)N1[C@@H]2c1c(Cl)cccc1Cl
InChIInChI=1S/C23H18Cl2N2O4/c1-30-22(29)23-18(13-6-3-2-4-7-13)21(28)26-20(14-10-11-31-12-14)27(23)19(23)17-15(24)8-5-9-16(17)25/h2-12,18-20H,1H3,(H,26,28)/t18-,19+,20+,23+,27?/m0/s1
InChIKeyUSJKQPRWQYCEHT-FGCBSEQHSA-N
MW457.31 g/mol
LogP4.47
Rot. Bonds4

About methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate

methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate (PubChem CID 11328580) has the molecular formula C23H18Cl2N2O4 and a molecular weight of 457.31 g/mol. Its IUPAC name is methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate
PubChem CID11328580
Molecular FormulaC23H18Cl2N2O4
Molecular Weight457.31 g/mol
Exact Mass456.06
IUPAC Namemethyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate
SMILESCOC(=O)[C@]12[C@@H](c3ccccc3)C(=O)N[C@@H](c3ccoc3)N1[C@@H]2c1c(Cl)cccc1Cl
InChIInChI=1S/C23H18Cl2N2O4/c1-30-22(29)23-18(13-6-3-2-4-7-13)21(28)26-20(14-10-11-31-12-14)27(23)19(23)17-15(24)8-5-9-16(17)25/h2-12,18-20H,1H3,(H,26,28)/t18-,19+,20+,23+,27?/m0/s1
InChIKeyUSJKQPRWQYCEHT-FGCBSEQHSA-N
XLogP4.47
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate?
The IUPAC name of methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate (CID 11328580) is methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate.
What is the SMILES notation for methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate?
The canonical SMILES for methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate is COC(=O)[C@]12[C@@H](c3ccccc3)C(=O)N[C@@H](c3ccoc3)N1[C@@H]2c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate?
The InChIKey is USJKQPRWQYCEHT-FGCBSEQHSA-N. The full InChI is InChI=1S/C23H18Cl2N2O4/c1-30-22(29)23-18(13-6-3-2-4-7-13)21(28)26-20(14-10-11-31-12-14)27(23)19(23)17-15(24)8-5-9-16(17)25/h2-12,18-20H,1H3,(H,26,28)/t18-,19+,20+,23+,27?/m0/s1.
What are the key properties of methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate?
methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate has a molecular weight of 457.31 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R,6R,7R)-7-(2,6-dichlorophenyl)-2-(furan-3-yl)-4-oxo-5-phenyl-1,3-diazabicyclo[4.1.0]heptane-6-carboxylate is sourced from PubChem (CID 11328580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).