(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

C28H21N3O4 — CID 124544022

IUPAC(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Oc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C28H21N3O4/c1-30-26-23(27(33)31(2)28(30)34)21(22-24(29-26)19-10-6-7-11-20(19)25(22)32)16-12-14-18(15-13-16)35-17-8-4-3-5-9-17/h3-15,21-22H,1-2H3/t21-,22-/m1/s1
InChIKeyOLFPVKJVIUKJQY-FGZHOGPDSA-N
MW463.49 g/mol
LogP3.96
Rot. Bonds3

About (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (PubChem CID 124544022) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
PubChem CID124544022
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Oc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C28H21N3O4/c1-30-26-23(27(33)31(2)28(30)34)21(22-24(29-26)19-10-6-7-11-20(19)25(22)32)16-12-14-18(15-13-16)35-17-8-4-3-5-9-17/h3-15,21-22H,1-2H3/t21-,22-/m1/s1
InChIKeyOLFPVKJVIUKJQY-FGZHOGPDSA-N
XLogP3.96
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The IUPAC name of (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (CID 124544022) is (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Oc3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2.
What is the InChIKey of (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The InChIKey is OLFPVKJVIUKJQY-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-30-26-23(27(33)31(2)28(30)34)21(22-24(29-26)19-10-6-7-11-20(19)25(22)32)16-12-14-18(15-13-16)35-17-8-4-3-5-9-17/h3-15,21-22H,1-2H3/t21-,22-/m1/s1.
What are the key properties of (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione has a molecular weight of 463.49 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 124544022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).