(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

C25H25N3O3 — CID 167028056

IUPAC(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
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CCCCCc1ccccc1[C@@H]2c1ccccc1
InChIInChI=1S/C25H25N3O3/c29-21-14-16-27-23(24(21)30)25(31)26-15-8-2-5-9-18-10-6-7-13-20(18)22(28(27)17-26)19-11-3-1-4-12-19/h1,3-4,6-7,10-14,16,22,30H,2,5,8-9,15,17H2/t22-/m0/s1
InChIKeyBPGWVQLNXPHEQI-QFIPXVFZSA-N
MW415.49 g/mol
LogP3.42
Rot. Bonds1

About (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

(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 (PubChem CID 167028056) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167028056
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(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
SMILESO=C1c2c(O)c(=O)ccn2N2CN1CCCCCc1ccccc1[C@@H]2c1ccccc1
InChIInChI=1S/C25H25N3O3/c29-21-14-16-27-23(24(21)30)25(31)26-15-8-2-5-9-18-10-6-7-13-20(18)22(28(27)17-26)19-11-3-1-4-12-19/h1,3-4,6-7,10-14,16,22,30H,2,5,8-9,15,17H2/t22-/m0/s1
InChIKeyBPGWVQLNXPHEQI-QFIPXVFZSA-N
XLogP3.42
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
(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)-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,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
(2S,11Z)-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 164607579
5-hydroxy-3-(2-hydroxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368790
(2S)-2-(2-cyclopropylphenyl)-6,7-difluoro-17-hydroxy-9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,16,19-pentaene-15,18-dione
CID 147125696
(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
(10E)-18-hydroxy-2-pyridin-2-yl-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,10,17,20-hexaene-16,19-dione
CID 164607542
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[2-(trifluoromethoxy)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368725
[(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
5-hydroxy-3-(1-morpholin-4-ylpropan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368944

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2c(O)c(=O)ccn2N2CN1CCCCCc1ccccc1[C@@H]2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is BPGWVQLNXPHEQI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-21-14-16-27-23(24(21)30)25(31)26-15-8-2-5-9-18-10-6-7-13-20(18)22(28(27)17-26)19-11-3-1-4-12-19/h1,3-4,6-7,10-14,16,22,30H,2,5,8-9,15,17H2/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.49 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167028056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).