(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

C26H27N3O4 — CID 167283427

IUPAC(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
SMILESO=C1C2=C(O)C(O)C=CN2N2CN1CC/C=C/CCOc1ccccc1[C@H]2c1ccccc1
InChIInChI=1S/C26H27N3O4/c30-21-14-16-28-24(25(21)31)26(32)27-15-8-1-2-9-17-33-22-13-7-6-12-20(22)23(29(28)18-27)19-10-4-3-5-11-19/h1-7,10-14,16,21,23,30-31H,8-9,15,17-18H2/b2-1+/t21?,23-/m1/s1
InChIKeyDYCBANWXKOWVHJ-FGJFTOSGSA-N
MW445.52 g/mol
LogP3.48
Rot. Bonds1

About (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

(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 (PubChem CID 167283427) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167283427
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(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
SMILESO=C1C2=C(O)C(O)C=CN2N2CN1CC/C=C/CCOc1ccccc1[C@H]2c1ccccc1
InChIInChI=1S/C26H27N3O4/c30-21-14-16-28-24(25(21)31)26(32)27-15-8-1-2-9-17-33-22-13-7-6-12-20(22)23(29(28)18-27)19-10-4-3-5-11-19/h1-7,10-14,16,21,23,30-31H,8-9,15,17-18H2/b2-1+/t21?,23-/m1/s1
InChIKeyDYCBANWXKOWVHJ-FGJFTOSGSA-N
XLogP3.48
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione
CID 164741366
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
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
(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
[(2R)-16,19-dioxo-2-phenyl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaen-18-yl]oxymethyl methyl carbonate
CID 167028147
7-fluoro-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3(8),4,6,11,17,20-hexaene-16,19-dione
CID 164741417
3-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-methyl-5-phenylimidazolidine-2,4-dione
CID 166197825
(11Z)-6,7-difluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11E)-13-ethyl-7-fluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11E)-13-ethyl-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione;(11Z)-7-fluoro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(11Z)-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-15,18-dione
CID 164952553
(2R,11E)-7-chloro-17-hydroxy-2-phenyl-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 167028060

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C2=C(O)C(O)C=CN2N2CN1CC/C=C/CCOc1ccccc1[C@H]2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is DYCBANWXKOWVHJ-FGJFTOSGSA-N. The full InChI is InChI=1S/C26H27N3O4/c30-21-14-16-28-24(25(21)31)26(32)27-15-8-1-2-9-17-33-22-13-7-6-12-20(22)23(29(28)18-27)19-10-4-3-5-11-19/h1-7,10-14,16,21,23,30-31H,8-9,15,17-18H2/b2-1+/t21?,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.52 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167283427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).