benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

C28H24N2O5 — CID 13065547

IUPACbenzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O5/c1-18-17-34-27-22(29-25(31)21-15-9-4-10-16-21)26(32)30(27)23(18)28(33)35-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2,(H,29,31)/t22-,23+,27+/m0/s1
InChIKeyBLYNQWCAFUPIDB-QHWMMSMNSA-N
MW468.51 g/mol
LogP3.24
Rot. Bonds6

About benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate

benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 13065547) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID13065547
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Namebenzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O5/c1-18-17-34-27-22(29-25(31)21-15-9-4-10-16-21)26(32)30(27)23(18)28(33)35-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2,(H,29,31)/t22-,23+,27+/m0/s1
InChIKeyBLYNQWCAFUPIDB-QHWMMSMNSA-N
XLogP3.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 13065547) is benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CO[C@@H]2[C@@H](NC(=O)c3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is BLYNQWCAFUPIDB-QHWMMSMNSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-18-17-34-27-22(29-25(31)21-15-9-4-10-16-21)26(32)30(27)23(18)28(33)35-24(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,22-24,27H,1,17H2,(H,29,31)/t22-,23+,27+/m0/s1.
What are the key properties of benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate?
benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,6R,7R)-7-benzamido-3-methylidene-8-oxo-5-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 13065547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).