(2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione

C27H24N2O4 — CID 25102698

IUPAC(2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccccc3C(=O)N12
InChIInChI=1S/C27H24N2O4/c1-27-23(16-8-4-3-5-9-16)20-15-33-22-13-12-17(32-2)14-19(22)24(20)29(27)25(30)18-10-6-7-11-21(18)28-26(27)31/h3-14,20,23-24H,15H2,1-2H3,(H,28,31)/t20-,23+,24+,27-/m1/s1
InChIKeyUKMYDTCZCMRANV-MBPYSEENSA-N
MW440.50 g/mol
LogP4.40
Rot. Bonds2

About (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione

(2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione (PubChem CID 25102698) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione.

Molecular Properties

Compound Name(2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione
PubChem CID25102698
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name(2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccccc3C(=O)N12
InChIInChI=1S/C27H24N2O4/c1-27-23(16-8-4-3-5-9-16)20-15-33-22-13-12-17(32-2)14-19(22)24(20)29(27)25(30)18-10-6-7-11-21(18)28-26(27)31/h3-14,20,23-24H,15H2,1-2H3,(H,28,31)/t20-,23+,24+,27-/m1/s1
InChIKeyUKMYDTCZCMRANV-MBPYSEENSA-N
XLogP4.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione?
The IUPAC name of (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione (CID 25102698) is (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione.
What is the SMILES notation for (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione?
The canonical SMILES for (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione is COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccccc3C(=O)N12.
What is the InChIKey of (2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione?
The InChIKey is UKMYDTCZCMRANV-MBPYSEENSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-27-23(16-8-4-3-5-9-16)20-15-33-22-13-12-17(32-2)14-19(22)24(20)29(27)25(30)18-10-6-7-11-21(18)28-26(27)31/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)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione?
(2R,11R,12R,13R)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione has a molecular weight of 440.50 g/mol, XLogP of 4.40, 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)-5-methoxy-13-methyl-12-phenyl-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3(8),4,6,16,18,20-hexaene-14,22-dione is sourced from PubChem (CID 25102698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).