(2R,11R,12R,13R)-18-chloro-13-methyl-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

C26H21ClN2O3 — CID 25102465

IUPAC(2R,11R,12R,13R)-18-chloro-13-methyl-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
SMILESC[C@@]12C(=O)Nc3cc(Cl)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C26H21ClN2O3/c1-26-22(15-7-3-2-4-8-15)19-14-32-21-10-6-5-9-18(21)23(19)29(26)24(30)17-12-11-16(27)13-20(17)28-25(26)31/h2-13,19,22-23H,14H2,1H3,(H,28,31)/t19-,22+,23+,26-/m1/s1
InChIKeyBLLFQODFYIVNAZ-WVIBYCHQSA-N
MW444.92 g/mol
LogP5.04
Rot. Bonds1

About (2R,11R,12R,13R)-18-chloro-13-methyl-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)-18-chloro-13-methyl-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 25102465) has the molecular formula C26H21ClN2O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is (2R,11R,12R,13R)-18-chloro-13-methyl-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)-18-chloro-13-methyl-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 CID25102465
Molecular FormulaC26H21ClN2O3
Molecular Weight444.92 g/mol
Exact Mass444.12
IUPAC Name(2R,11R,12R,13R)-18-chloro-13-methyl-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
SMILESC[C@@]12C(=O)Nc3cc(Cl)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIInChI=1S/C26H21ClN2O3/c1-26-22(15-7-3-2-4-8-15)19-14-32-21-10-6-5-9-18(21)23(19)29(26)24(30)17-12-11-16(27)13-20(17)28-25(26)31/h2-13,19,22-23H,14H2,1H3,(H,28,31)/t19-,22+,23+,26-/m1/s1
InChIKeyBLLFQODFYIVNAZ-WVIBYCHQSA-N
XLogP5.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,11R,12R,13R)-18-chloro-13-methyl-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)-18-chloro-13-methyl-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)-18-chloro-13-methyl-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 25102465) is (2R,11R,12R,13R)-18-chloro-13-methyl-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)-18-chloro-13-methyl-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)-18-chloro-13-methyl-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 C[C@@]12C(=O)Nc3cc(Cl)ccc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1.
What is the InChIKey of (2R,11R,12R,13R)-18-chloro-13-methyl-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 BLLFQODFYIVNAZ-WVIBYCHQSA-N. The full InChI is InChI=1S/C26H21ClN2O3/c1-26-22(15-7-3-2-4-8-15)19-14-32-21-10-6-5-9-18(21)23(19)29(26)24(30)17-12-11-16(27)13-20(17)28-25(26)31/h2-13,19,22-23H,14H2,1H3,(H,28,31)/t19-,22+,23+,26-/m1/s1.
What are the key properties of (2R,11R,12R,13R)-18-chloro-13-methyl-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)-18-chloro-13-methyl-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 444.92 g/mol, XLogP of 5.04, 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)-18-chloro-13-methyl-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 25102465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).