[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate

C20H18F2N2O3 — CID 11675139

IUPAC[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](c2ccccc2)Oc2c(ccn3c(C)c(C)nc23)C1(F)F
InChIInChI=1S/C20H18F2N2O3/c1-11-12(2)24-10-9-15-17(19(24)23-11)27-16(14-7-5-4-6-8-14)18(20(15,21)22)26-13(3)25/h4-10,16,18H,1-3H3/t16-,18-/m1/s1
InChIKeyVGPKGPCOEOUBHH-SJLPKXTDSA-N
MW372.37 g/mol
LogP4.11
Rot. Bonds2

About [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate

[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate (PubChem CID 11675139) has the molecular formula C20H18F2N2O3 and a molecular weight of 372.37 g/mol. Its IUPAC name is [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate.

Molecular Properties

Compound Name[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate
PubChem CID11675139
Molecular FormulaC20H18F2N2O3
Molecular Weight372.37 g/mol
Exact Mass372.13
IUPAC Name[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](c2ccccc2)Oc2c(ccn3c(C)c(C)nc23)C1(F)F
InChIInChI=1S/C20H18F2N2O3/c1-11-12(2)24-10-9-15-17(19(24)23-11)27-16(14-7-5-4-6-8-14)18(20(15,21)22)26-13(3)25/h4-10,16,18H,1-3H3/t16-,18-/m1/s1
InChIKeyVGPKGPCOEOUBHH-SJLPKXTDSA-N
XLogP4.11
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate?
The IUPAC name of [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate (CID 11675139) is [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate.
What is the SMILES notation for [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate?
The canonical SMILES for [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate is CC(=O)O[C@@H]1[C@@H](c2ccccc2)Oc2c(ccn3c(C)c(C)nc23)C1(F)F.
What is the InChIKey of [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate?
The InChIKey is VGPKGPCOEOUBHH-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H18F2N2O3/c1-11-12(2)24-10-9-15-17(19(24)23-11)27-16(14-7-5-4-6-8-14)18(20(15,21)22)26-13(3)25/h4-10,16,18H,1-3H3/t16-,18-/m1/s1.
What are the key properties of [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate?
[(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate has a molecular weight of 372.37 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(11R,12R)-10,10-difluoro-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-yl] acetate is sourced from PubChem (CID 11675139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).