(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione

C24H23N3O4 — CID 168831796

IUPAC(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2[C@@H](c3ccccc3)c3ccccc3OCCC[C@H]12
InChIInChI=1S/C24H23N3O4/c1-25-20-12-7-15-31-19-11-6-5-10-17(19)21(16-8-3-2-4-9-16)27(20)26-14-13-18(28)23(29)22(26)24(25)30/h2-6,8-11,13-14,20-21,29H,7,12,15H2,1H3/t20-,21+/m1/s1
InChIKeyUKOXXIRHWLYRDN-RTWAWAEBSA-N
MW417.47 g/mol
LogP2.87
Rot. Bonds1

About (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione

(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione (PubChem CID 168831796) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione.

Molecular Properties

Compound Name(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
PubChem CID168831796
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2[C@@H](c3ccccc3)c3ccccc3OCCC[C@H]12
InChIInChI=1S/C24H23N3O4/c1-25-20-12-7-15-31-19-11-6-5-10-17(19)21(16-8-3-2-4-9-16)27(20)26-14-13-18(28)23(29)22(26)24(25)30/h2-6,8-11,13-14,20-21,29H,7,12,15H2,1H3/t20-,21+/m1/s1
InChIKeyUKOXXIRHWLYRDN-RTWAWAEBSA-N
XLogP2.87
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-5,6-difluoro-16-hydroxy-13-methyl-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831850
(2S,12R)-13-cyclobutyl-16-hydroxy-2-phenyl-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831825
(2R)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 152934986
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
4-(2-cyclopropylethyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688947
4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689105
(2R,12S)-13-cyclobutyl-2-phenyl-16-phenylmethoxy-9-oxa-1,13,20-triazatetracyclo[10.8.0.03,8.015,20]icosa-3,5,7,15,18-pentaene-14,17-dione
CID 168831786
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689094
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
CID 166959932
(2R)-17-hydroxy-2-phenyl-9-oxa-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 167283110
27,28-difluoro-7-hydroxy-10-methyl-24-thia-2,3,10-triazahexacyclo[20.9.0.02,11.03,8.018,23.026,31]hentriaconta-4,7,18(23),19,21,26(31),27,29-octaene-6,9-dione
CID 166888100

Frequently Asked Questions

What is the IUPAC name of (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione?
The IUPAC name of (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione (CID 168831796) is (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione.
What is the SMILES notation for (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione?
The canonical SMILES for (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione is CN1C(=O)c2c(O)c(=O)ccn2N2[C@@H](c3ccccc3)c3ccccc3OCCC[C@H]12.
What is the InChIKey of (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione?
The InChIKey is UKOXXIRHWLYRDN-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-25-20-12-7-15-31-19-11-6-5-10-17(19)21(16-8-3-2-4-9-16)27(20)26-14-13-18(28)23(29)22(26)24(25)30/h2-6,8-11,13-14,20-21,29H,7,12,15H2,1H3/t20-,21+/m1/s1.
What are the key properties of (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione?
(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione has a molecular weight of 417.47 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione is sourced from PubChem (CID 168831796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).