(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

C23H23F3N2O3 — CID 24986146

IUPAC(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESCc1nc2c3c(ccn2c1C)[C@@](OCC(F)(F)F)(C1CC1)[C@H](O)[C@@H](c1ccccc1)O3
InChIInChI=1S/C23H23F3N2O3/c1-13-14(2)28-11-10-17-19(21(28)27-13)31-18(15-6-4-3-5-7-15)20(29)23(17,16-8-9-16)30-12-22(24,25)26/h3-7,10-11,16,18,20,29H,8-9,12H2,1-2H3/t18-,20-,23+/m1/s1
InChIKeyYFNUWQRDHSRFDR-XQFWAAQXSA-N
MW432.44 g/mol
LogP4.63
Rot. Bonds4

About (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol

(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (PubChem CID 24986146) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.

Molecular Properties

Compound Name(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
PubChem CID24986146
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol
SMILESCc1nc2c3c(ccn2c1C)[C@@](OCC(F)(F)F)(C1CC1)[C@H](O)[C@@H](c1ccccc1)O3
InChIInChI=1S/C23H23F3N2O3/c1-13-14(2)28-11-10-17-19(21(28)27-13)31-18(15-6-4-3-5-7-15)20(29)23(17,16-8-9-16)30-12-22(24,25)26/h3-7,10-11,16,18,20,29H,8-9,12H2,1-2H3/t18-,20-,23+/m1/s1
InChIKeyYFNUWQRDHSRFDR-XQFWAAQXSA-N
XLogP4.63
TPSA55.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The IUPAC name of (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol (CID 24986146) is (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol.
What is the SMILES notation for (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The canonical SMILES for (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is Cc1nc2c3c(ccn2c1C)[C@@](OCC(F)(F)F)(C1CC1)[C@H](O)[C@@H](c1ccccc1)O3.
What is the InChIKey of (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
The InChIKey is YFNUWQRDHSRFDR-XQFWAAQXSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-13-14(2)28-11-10-17-19(21(28)27-13)31-18(15-6-4-3-5-7-15)20(29)23(17,16-8-9-16)30-12-22(24,25)26/h3-7,10-11,16,18,20,29H,8-9,12H2,1-2H3/t18-,20-,23+/m1/s1.
What are the key properties of (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol?
(10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol has a molecular weight of 432.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R,12R)-10-cyclopropyl-4,5-dimethyl-12-phenyl-10-(2,2,2-trifluoroethoxy)-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-11-ol is sourced from PubChem (CID 24986146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).