[(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-methoxyacetate

C21H20F2N2O4 — CID 11531466

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-methoxyacetate
SMILESCOCC(=O)O[C@@H]1[C@@H](c2ccccc2)Oc2c(ccn3c(C)c(C)nc23)C1(F)F
InChIInChI=1S/C21H20F2N2O4/c1-12-13(2)25-10-9-15-18(20(25)24-12)29-17(14-7-5-4-6-8-14)19(21(15,22)23)28-16(26)11-27-3/h4-10,17,19H,11H2,1-3H3/t17-,19-/m1/s1
InChIKeyQHBVNPOGEJRCBI-IEBWSBKVSA-N
MW402.40 g/mol
LogP3.73
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-methoxyacetate

[(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-methoxyacetate (PubChem CID 11531466) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 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-methoxyacetate.

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-methoxyacetate
PubChem CID11531466
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
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-methoxyacetate
SMILESCOCC(=O)O[C@@H]1[C@@H](c2ccccc2)Oc2c(ccn3c(C)c(C)nc23)C1(F)F
InChIInChI=1S/C21H20F2N2O4/c1-12-13(2)25-10-9-15-18(20(25)24-12)29-17(14-7-5-4-6-8-14)19(21(15,22)23)28-16(26)11-27-3/h4-10,17,19H,11H2,1-3H3/t17-,19-/m1/s1
InChIKeyQHBVNPOGEJRCBI-IEBWSBKVSA-N
XLogP3.73
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.73
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-methoxyacetate 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] 2-methoxyacetate?
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-methoxyacetate (CID 11531466) 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-methoxyacetate.
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-methoxyacetate?
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-methoxyacetate is COCC(=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] 2-methoxyacetate?
The InChIKey is QHBVNPOGEJRCBI-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c1-12-13(2)25-10-9-15-18(20(25)24-12)29-17(14-7-5-4-6-8-14)19(21(15,22)23)28-16(26)11-27-3/h4-10,17,19H,11H2,1-3H3/t17-,19-/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-methoxyacetate?
[(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-methoxyacetate has a molecular weight of 402.40 g/mol, XLogP of 3.73, 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-methoxyacetate is sourced from PubChem (CID 11531466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).