(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

C24H21FN4O3 — CID 172970410

IUPAC(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
SMILESO=C1c2c(O)c(=O)cnn2N2CN1C/C=C\CCc1cc(F)ccc1C2c1ccccc1
InChIInChI=1S/C24H21FN4O3/c25-18-10-11-19-17(13-18)9-5-2-6-12-27-15-28(21(19)16-7-3-1-4-8-16)29-22(24(27)32)23(31)20(30)14-26-29/h1-4,6-8,10-11,13-14,21,31H,5,9,12,15H2/b6-2-
InChIKeyYZRVTWCGCHNKAR-KXFIGUGUSA-N
MW432.46 g/mol
LogP2.73
Rot. Bonds1

About (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

(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 (PubChem CID 172970410) has the molecular formula C24H21FN4O3 and a molecular weight of 432.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172970410
Molecular FormulaC24H21FN4O3
Molecular Weight432.46 g/mol
Exact Mass432.16
IUPAC Name(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
SMILESO=C1c2c(O)c(=O)cnn2N2CN1C/C=C\CCc1cc(F)ccc1C2c1ccccc1
InChIInChI=1S/C24H21FN4O3/c25-18-10-11-19-17(13-18)9-5-2-6-12-27-15-28(21(19)16-7-3-1-4-8-16)29-22(24(27)32)23(31)20(30)14-26-29/h1-4,6-8,10-11,13-14,21,31H,5,9,12,15H2/b6-2-
InChIKeyYZRVTWCGCHNKAR-KXFIGUGUSA-N
XLogP2.73
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(2R,11Z)-2-phenyl-17-phenylmethoxy-1,6,14,21-tetrazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 164741385
5-hydroxy-3-(2-methoxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyridazino[6,1-f][1,2,4]triazine-4,6-dione
CID 172970445
(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,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
(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
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
(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-hydroxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2S,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione;(2R,11E)-7-fluoro-2-(6-fluoro-2-pyridinyl)-17-phenylmethoxy-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
CID 165021076
(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)-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
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484029

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2c(O)c(=O)cnn2N2CN1C/C=C\CCc1cc(F)ccc1C2c1ccccc1.
What is the InChIKey of (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?
The InChIKey is YZRVTWCGCHNKAR-KXFIGUGUSA-N. The full InChI is InChI=1S/C24H21FN4O3/c25-18-10-11-19-17(13-18)9-5-2-6-12-27-15-28(21(19)16-7-3-1-4-8-16)29-22(24(27)32)23(31)20(30)14-26-29/h1-4,6-8,10-11,13-14,21,31H,5,9,12,15H2/b6-2-.
What are the key properties of (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?
(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 has a molecular weight of 432.46 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172970410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).