(2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

C25H22FN3O3 — CID 164607564

IUPAC(2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C/C=C\CCc1cc(F)ccc1[C@H]2c1ccccc1
InChIInChI=1S/C25H22FN3O3/c26-19-10-11-20-18(15-19)9-5-2-6-13-27-16-29(22(20)17-7-3-1-4-8-17)28-14-12-21(30)24(31)23(28)25(27)32/h1-4,6-8,10-12,14-15,22,31H,5,9,13,16H2/b6-2-/t22-/m1/s1
InChIKeyZVZBCVJVZCMYJD-DDSZZFJNSA-N
MW431.47 g/mol
LogP3.34
Rot. Bonds1

About (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione

(2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (PubChem CID 164607564) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione.

Molecular Properties

Compound Name(2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
PubChem CID164607564
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name(2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione
SMILESO=C1c2c(O)c(=O)ccn2N2CN1C/C=C\CCc1cc(F)ccc1[C@H]2c1ccccc1
InChIInChI=1S/C25H22FN3O3/c26-19-10-11-20-18(15-19)9-5-2-6-13-27-16-29(22(20)17-7-3-1-4-8-17)28-14-12-21(30)24(31)23(28)25(27)32/h1-4,6-8,10-12,14-15,22,31H,5,9,13,16H2/b6-2-/t22-/m1/s1
InChIKeyZVZBCVJVZCMYJD-DDSZZFJNSA-N
XLogP3.34
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[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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Frequently Asked Questions

What is the IUPAC name of (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The IUPAC name of (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione (CID 164607564) is (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[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 (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The canonical SMILES for (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[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)ccn2N2CN1C/C=C\CCc1cc(F)ccc1[C@H]2c1ccccc1.
What is the InChIKey of (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
The InChIKey is ZVZBCVJVZCMYJD-DDSZZFJNSA-N. The full InChI is InChI=1S/C25H22FN3O3/c26-19-10-11-20-18(15-19)9-5-2-6-13-27-16-29(22(20)17-7-3-1-4-8-17)28-14-12-21(30)24(31)23(28)25(27)32/h1-4,6-8,10-12,14-15,22,31H,5,9,13,16H2/b6-2-/t22-/m1/s1.
What are the key properties of (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione?
(2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione has a molecular weight of 431.47 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11Z)-6-fluoro-17-hydroxy-2-phenyl-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3(8),4,6,11,16,19-hexaene-15,18-dione is sourced from PubChem (CID 164607564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).