benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate

C25H24N2O6 — CID 13274468

IUPACbenzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate
SMILESCC1(C)OCC(=C(C(=O)OCc2ccccc2)N2C(=O)C3N=C(c4ccccc4)OC32)CO1
InChIInChI=1S/C25H24N2O6/c1-25(2)31-14-18(15-32-25)20(24(29)30-13-16-9-5-3-6-10-16)27-22(28)19-23(27)33-21(26-19)17-11-7-4-8-12-17/h3-12,19,23H,13-15H2,1-2H3
InChIKeyFNZZKWQSBKCKJD-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.78
Rot. Bonds5

About benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate

benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate (PubChem CID 13274468) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate
PubChem CID13274468
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Namebenzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate
SMILESCC1(C)OCC(=C(C(=O)OCc2ccccc2)N2C(=O)C3N=C(c4ccccc4)OC32)CO1
InChIInChI=1S/C25H24N2O6/c1-25(2)31-14-18(15-32-25)20(24(29)30-13-16-9-5-3-6-10-16)27-22(28)19-23(27)33-21(26-19)17-11-7-4-8-12-17/h3-12,19,23H,13-15H2,1-2H3
InChIKeyFNZZKWQSBKCKJD-UHFFFAOYSA-N
XLogP2.78
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate?
The IUPAC name of benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate (CID 13274468) is benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate.
What is the SMILES notation for benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate?
The canonical SMILES for benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate is CC1(C)OCC(=C(C(=O)OCc2ccccc2)N2C(=O)C3N=C(c4ccccc4)OC32)CO1.
What is the InChIKey of benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate?
The InChIKey is FNZZKWQSBKCKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-25(2)31-14-18(15-32-25)20(24(29)30-13-16-9-5-3-6-10-16)27-22(28)19-23(27)33-21(26-19)17-11-7-4-8-12-17/h3-12,19,23H,13-15H2,1-2H3.
What are the key properties of benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate?
benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate has a molecular weight of 448.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2,2-dimethyl-1,3-dioxan-5-ylidene)-2-(7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl)acetate is sourced from PubChem (CID 13274468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).