(2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione

C28H26N2O4 — CID 25102494

IUPAC(2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIInChI=1S/C28H26N2O4/c1-16-9-12-23-20(13-16)25-21(15-34-23)24(17-7-5-4-6-8-17)28(2)27(32)29-22-11-10-18(33-3)14-19(22)26(31)30(25)28/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
InChIKeyNIQWFMHOYQUZFX-PUWQJRQGSA-N
MW454.53 g/mol
LogP4.70
Rot. Bonds2

About (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione

(2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione (PubChem CID 25102494) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione.

Molecular Properties

Compound Name(2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
PubChem CID25102494
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIInChI=1S/C28H26N2O4/c1-16-9-12-23-20(13-16)25-21(15-34-23)24(17-7-5-4-6-8-17)28(2)27(32)29-22-11-10-18(33-3)14-19(22)26(31)30(25)28/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1
InChIKeyNIQWFMHOYQUZFX-PUWQJRQGSA-N
XLogP4.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(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)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The IUPAC name of (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione (CID 25102494) is (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione.
What is the SMILES notation for (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The canonical SMILES for (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione is COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(C)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2.
What is the InChIKey of (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
The InChIKey is NIQWFMHOYQUZFX-PUWQJRQGSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-16-9-12-23-20(13-16)25-21(15-34-23)24(17-7-5-4-6-8-17)28(2)27(32)29-22-11-10-18(33-3)14-19(22)26(31)30(25)28/h4-14,21,24-25H,15H2,1-3H3,(H,29,32)/t21-,24+,25+,28-/m1/s1.
What are the key properties of (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione?
(2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione has a molecular weight of 454.53 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11R,12R,13R)-19-methoxy-5,13-dimethyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene-14,22-dione is sourced from PubChem (CID 25102494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).