(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one

C26H27N3O3 — CID 167028139

IUPAC(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one
SMILESO=C1C2=C(O)C(O)C=CN2N2CN1CC/C=C/CCc1ccccc1C2c1ccccc1
InChIInChI=1S/C26H27N3O3/c30-22-15-17-28-24(25(22)31)26(32)27-16-9-2-1-4-10-19-11-7-8-14-21(19)23(29(28)18-27)20-12-5-3-6-13-20/h1-3,5-8,11-15,17,22-23,30-31H,4,9-10,16,18H2/b2-1+
InChIKeyCEQICTCVDFSVFO-OWOJBTEDSA-N
MW429.52 g/mol
LogP3.64
Rot. Bonds1

About (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one

(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one (PubChem CID 167028139) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one.

Molecular Properties

Compound Name(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one
PubChem CID167028139
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one
SMILESO=C1C2=C(O)C(O)C=CN2N2CN1CC/C=C/CCc1ccccc1C2c1ccccc1
InChIInChI=1S/C26H27N3O3/c30-22-15-17-28-24(25(22)31)26(32)27-16-9-2-1-4-10-19-11-7-8-14-21(19)23(29(28)18-27)20-12-5-3-6-13-20/h1-3,5-8,11-15,17,22-23,30-31H,4,9-10,16,18H2/b2-1+
InChIKeyCEQICTCVDFSVFO-OWOJBTEDSA-N
XLogP3.64
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one with MolForge

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Related Compounds

(2R,12E)-19,20-dihydroxy-2-phenyl-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3,5,7,12,18,21-hexaen-17-one
CID 167283427
(2R)-7-fluoro-20-hydroxy-2-phenyl-19-phenylmethoxy-9-oxa-1,16,23-triazatetracyclo[14.7.1.03,8.018,23]tetracosa-3(8),4,6,18,21-pentaen-17-one
CID 167028232
1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484062
(2S)-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,16,19-pentaene-15,18-dione
CID 167028056
(11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,20,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 172970410
5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484288
18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione
CID 166563800
7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134384980
(11Z)-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
CID 156901050
(16E,21Z)-13-methyl-2-phenyl-17-phenylmethoxy-19-oxa-1,14,23-triazatetracyclo[12.9.1.03,8.016,23]tetracosa-3,5,7,16,21-pentaen-15-one
CID 167283055
(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
CID 139402492
(5S,13bR)-5-phenyl-5,8,9,13b-tetrahydroisoquinolino[1,2-a]isoquinolin-6-one
CID 170913650

Frequently Asked Questions

What is the IUPAC name of (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one?
The IUPAC name of (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one (CID 167028139) is (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one.
What is the SMILES notation for (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one?
The canonical SMILES for (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one is O=C1C2=C(O)C(O)C=CN2N2CN1CC/C=C/CCc1ccccc1C2c1ccccc1.
What is the InChIKey of (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one?
The InChIKey is CEQICTCVDFSVFO-OWOJBTEDSA-N. The full InChI is InChI=1S/C26H27N3O3/c30-22-15-17-28-24(25(22)31)26(32)27-16-9-2-1-4-10-19-11-7-8-14-21(19)23(29(28)18-27)20-12-5-3-6-13-20/h1-3,5-8,11-15,17,22-23,30-31H,4,9-10,16,18H2/b2-1+.
What are the key properties of (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one?
(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one has a molecular weight of 429.52 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one is sourced from PubChem (CID 167028139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).