(2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione

C27H23BrN2O4 — CID 25102456

IUPAC(2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIInChI=1S/C27H23BrN2O4/c1-27-23(15-6-4-3-5-7-15)20-14-34-22-13-17(33-2)9-10-18(22)24(20)30(27)25(31)19-12-16(28)8-11-21(19)29-26(27)32/h3-13,20,23-24H,14H2,1-2H3,(H,29,32)/t20-,23+,24+,27-/m1/s1
InChIKeyDBWGZYSSNMRHAF-MBPYSEENSA-N
MW519.40 g/mol
LogP5.16
Rot. Bonds2

About (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione

(2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione (PubChem CID 25102456) has the molecular formula C27H23BrN2O4 and a molecular weight of 519.40 g/mol. Its IUPAC name is (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione.

Molecular Properties

Compound Name(2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione
PubChem CID25102456
Molecular FormulaC27H23BrN2O4
Molecular Weight519.40 g/mol
Exact Mass518.08
IUPAC Name(2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione
SMILESCOc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIInChI=1S/C27H23BrN2O4/c1-27-23(15-6-4-3-5-7-15)20-14-34-22-13-17(33-2)9-10-18(22)24(20)30(27)25(31)19-12-16(28)8-11-21(19)29-26(27)32/h3-13,20,23-24H,14H2,1-2H3,(H,29,32)/t20-,23+,24+,27-/m1/s1
InChIKeyDBWGZYSSNMRHAF-MBPYSEENSA-N
XLogP5.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione?
The IUPAC name of (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione (CID 25102456) is (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione.
What is the SMILES notation for (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione?
The canonical SMILES for (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione is COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Br)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1.
What is the InChIKey of (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione?
The InChIKey is DBWGZYSSNMRHAF-MBPYSEENSA-N. The full InChI is InChI=1S/C27H23BrN2O4/c1-27-23(15-6-4-3-5-7-15)20-14-34-22-13-17(33-2)9-10-18(22)24(20)30(27)25(31)19-12-16(28)8-11-21(19)29-26(27)32/h3-13,20,23-24H,14H2,1-2H3,(H,29,32)/t20-,23+,24+,27-/m1/s1.
What are the key properties of (2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione?
(2R,11R,12R,13R)-19-bromo-6-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(21),17,19-hexaene-14,22-dione has a molecular weight of 519.40 g/mol, XLogP of 5.16, 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-bromo-6-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(21),17,19-hexaene-14,22-dione is sourced from PubChem (CID 25102456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).