(7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione

C25H31N3O3 — CID 162984275

IUPAC(7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione
SMILESO=C1C[C@H](c2ccccc2)NCCCCN2C(=O)C[C@@H](O)c3ccccc3[C@@H]2CCN1
InChIInChI=1S/C25H31N3O3/c29-23-17-25(31)28-15-7-6-13-26-21(18-8-2-1-3-9-18)16-24(30)27-14-12-22(28)19-10-4-5-11-20(19)23/h1-5,8-11,21-23,26,29H,6-7,12-17H2,(H,27,30)/t21-,22+,23-/m1/s1
InChIKeyGVNAXAQMUCAYRC-XPWALMASSA-N
MW421.54 g/mol
LogP3.01
Rot. Bonds1

About (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione

(7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione (PubChem CID 162984275) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione.

Molecular Properties

Compound Name(7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione
PubChem CID162984275
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione
SMILESO=C1C[C@H](c2ccccc2)NCCCCN2C(=O)C[C@@H](O)c3ccccc3[C@@H]2CCN1
InChIInChI=1S/C25H31N3O3/c29-23-17-25(31)28-15-7-6-13-26-21(18-8-2-1-3-9-18)16-24(30)27-14-12-22(28)19-10-4-5-11-20(19)23/h1-5,8-11,21-23,26,29H,6-7,12-17H2,(H,27,30)/t21-,22+,23-/m1/s1
InChIKeyGVNAXAQMUCAYRC-XPWALMASSA-N
XLogP3.01
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione with MolForge

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Related Compounds

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(7R,8R,13R)-8-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18,20-tetraene-9,22-dione
CID 163046377
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Frequently Asked Questions

What is the IUPAC name of (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione?
The IUPAC name of (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione (CID 162984275) is (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione.
What is the SMILES notation for (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione?
The canonical SMILES for (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione is O=C1C[C@H](c2ccccc2)NCCCCN2C(=O)C[C@@H](O)c3ccccc3[C@@H]2CCN1.
What is the InChIKey of (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione?
The InChIKey is GVNAXAQMUCAYRC-XPWALMASSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-23-17-25(31)28-15-7-6-13-26-21(18-8-2-1-3-9-18)16-24(30)27-14-12-22(28)19-10-4-5-11-20(19)23/h1-5,8-11,21-23,26,29H,6-7,12-17H2,(H,27,30)/t21-,22+,23-/m1/s1.
What are the key properties of (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione?
(7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione has a molecular weight of 421.54 g/mol, XLogP of 3.01, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,13S,20R)-20-hydroxy-7-phenyl-1,6,10-triazatricyclo[11.9.0.014,19]docosa-14,16,18-triene-9,22-dione is sourced from PubChem (CID 162984275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).