[(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] 2-(dimethylamino)acetate

C22H23F2N3O3 — CID 11697334

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] 2-(dimethylamino)acetate
SMILESCc1nc2c3c(ccn2c1C)C(F)(F)[C@H](OC(=O)CN(C)C)[C@@H](c1ccccc1)O3
InChIInChI=1S/C22H23F2N3O3/c1-13-14(2)27-11-10-16-19(21(27)25-13)30-18(15-8-6-5-7-9-15)20(22(16,23)24)29-17(28)12-26(3)4/h5-11,18,20H,12H2,1-4H3/t18-,20-/m1/s1
InChIKeyZOCRDFAAOWYBTB-UYAOXDASSA-N
MW415.44 g/mol
LogP3.65
Rot. Bonds4

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] 2-(dimethylamino)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] 2-(dimethylamino)acetate (PubChem CID 11697334) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 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] 2-(dimethylamino)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] 2-(dimethylamino)acetate
PubChem CID11697334
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
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] 2-(dimethylamino)acetate
SMILESCc1nc2c3c(ccn2c1C)C(F)(F)[C@H](OC(=O)CN(C)C)[C@@H](c1ccccc1)O3
InChIInChI=1S/C22H23F2N3O3/c1-13-14(2)27-11-10-16-19(21(27)25-13)30-18(15-8-6-5-7-9-15)20(22(16,23)24)29-17(28)12-26(3)4/h5-11,18,20H,12H2,1-4H3/t18-,20-/m1/s1
InChIKeyZOCRDFAAOWYBTB-UYAOXDASSA-N
XLogP3.65
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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] 2-(dimethylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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] 2-(dimethylamino)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] 2-(dimethylamino)acetate (CID 11697334) 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] 2-(dimethylamino)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] 2-(dimethylamino)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] 2-(dimethylamino)acetate is Cc1nc2c3c(ccn2c1C)C(F)(F)[C@H](OC(=O)CN(C)C)[C@@H](c1ccccc1)O3.
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] 2-(dimethylamino)acetate?
The InChIKey is ZOCRDFAAOWYBTB-UYAOXDASSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13-14(2)27-11-10-16-19(21(27)25-13)30-18(15-8-6-5-7-9-15)20(22(16,23)24)29-17(28)12-26(3)4/h5-11,18,20H,12H2,1-4H3/t18-,20-/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] 2-(dimethylamino)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] 2-(dimethylamino)acetate has a molecular weight of 415.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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] 2-(dimethylamino)acetate is sourced from PubChem (CID 11697334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).