(2R,11R,12R,13R)-5-chloro-13,19-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

C27H23ClN2O3 — CID 42601192

IUPAC(2R,11R,12R,13R)-5-chloro-13,19-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
SMILESCc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIInChI=1S/C27H23ClN2O3/c1-15-8-10-21-18(12-15)25(31)30-24-19-13-17(28)9-11-22(19)33-14-20(24)23(16-6-4-3-5-7-16)27(30,2)26(32)29-21/h3-13,20,23-24H,14H2,1-2H3,(H,29,32)/t20-,23+,24+,27-/m1/s1
InChIKeyYLQACJMKMATMEU-MBPYSEENSA-N
MW458.95 g/mol
LogP5.35
Rot. Bonds1

About (2R,11R,12R,13R)-5-chloro-13,19-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)-5-chloro-13,19-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 42601192) has the molecular formula C27H23ClN2O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is (2R,11R,12R,13R)-5-chloro-13,19-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)-5-chloro-13,19-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 CID42601192
Molecular FormulaC27H23ClN2O3
Molecular Weight458.95 g/mol
Exact Mass458.14
IUPAC Name(2R,11R,12R,13R)-5-chloro-13,19-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
SMILESCc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIInChI=1S/C27H23ClN2O3/c1-15-8-10-21-18(12-15)25(31)30-24-19-13-17(28)9-11-22(19)33-14-20(24)23(16-6-4-3-5-7-16)27(30,2)26(32)29-21/h3-13,20,23-24H,14H2,1-2H3,(H,29,32)/t20-,23+,24+,27-/m1/s1
InChIKeyYLQACJMKMATMEU-MBPYSEENSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,11R,12R,13R)-5-chloro-13,19-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)-5-chloro-13,19-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)-5-chloro-13,19-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 42601192) is (2R,11R,12R,13R)-5-chloro-13,19-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)-5-chloro-13,19-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)-5-chloro-13,19-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 Cc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2.
What is the InChIKey of (2R,11R,12R,13R)-5-chloro-13,19-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 YLQACJMKMATMEU-MBPYSEENSA-N. The full InChI is InChI=1S/C27H23ClN2O3/c1-15-8-10-21-18(12-15)25(31)30-24-19-13-17(28)9-11-22(19)33-14-20(24)23(16-6-4-3-5-7-16)27(30,2)26(32)29-21/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)-5-chloro-13,19-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)-5-chloro-13,19-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 458.95 g/mol, XLogP of 5.35, 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)-5-chloro-13,19-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 42601192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).