(2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione

C27H24N2O3 — CID 42601165

IUPAC(2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione
SMILESCc1ccc2c(c1)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIInChI=1S/C27H24N2O3/c1-16-12-13-21-19(14-16)25(30)29-24-18-10-6-7-11-22(18)32-15-20(24)23(17-8-4-3-5-9-17)27(29,2)26(31)28-21/h3-14,20,23-24H,15H2,1-2H3,(H,28,31)/t20-,23+,24+,27-/m1/s1
InChIKeyODRREPMETVOWCG-MBPYSEENSA-N
MW424.50 g/mol
LogP4.70
Rot. Bonds1

About (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione

(2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione (PubChem CID 42601165) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione.

Molecular Properties

Compound Name(2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione
PubChem CID42601165
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name(2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione
SMILESCc1ccc2c(c1)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIInChI=1S/C27H24N2O3/c1-16-12-13-21-19(14-16)25(30)29-24-18-10-6-7-11-22(18)32-15-20(24)23(17-8-4-3-5-9-17)27(29,2)26(31)28-21/h3-14,20,23-24H,15H2,1-2H3,(H,28,31)/t20-,23+,24+,27-/m1/s1
InChIKeyODRREPMETVOWCG-MBPYSEENSA-N
XLogP4.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione?
The IUPAC name of (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione (CID 42601165) is (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione.
What is the SMILES notation for (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione?
The canonical SMILES for (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione is Cc1ccc2c(c1)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2.
What is the InChIKey of (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione?
The InChIKey is ODRREPMETVOWCG-MBPYSEENSA-N. The full InChI is InChI=1S/C27H24N2O3/c1-16-12-13-21-19(14-16)25(30)29-24-18-10-6-7-11-22(18)32-15-20(24)23(17-8-4-3-5-9-17)27(29,2)26(31)28-21/h3-14,20,23-24H,15H2,1-2H3,(H,28,31)/t20-,23+,24+,27-/m1/s1.
What are the key properties of (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione?
(2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione has a molecular weight of 424.50 g/mol, XLogP of 4.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R,12R,13R)-13,19-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16(21),17,19-hexaene-14,22-dione is sourced from PubChem (CID 42601165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).