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

C28H21N3O3 — CID 25373440

IUPAC(1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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(-c3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C28H21N3O3/c1-30-26-23(27(33)31(2)28(30)34)21(18-14-12-17(13-15-18)16-8-4-3-5-9-16)22-24(29-26)19-10-6-7-11-20(19)25(22)32/h3-15,21-22H,1-2H3/t21-,22+/m0/s1
InChIKeyHUHQOMCEJDRBIJ-FCHUYYIVSA-N
MW447.49 g/mol
LogP3.83
Rot. Bonds2

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

(1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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 25373440) has the molecular formula C28H21N3O3 and a molecular weight of 447.49 g/mol. Its IUPAC name is (1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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,2R)-5,7-dimethyl-2-(4-phenylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
PubChem CID25373440
Molecular FormulaC28H21N3O3
Molecular Weight447.49 g/mol
Exact Mass447.16
IUPAC Name(1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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(-c3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C28H21N3O3/c1-30-26-23(27(33)31(2)28(30)34)21(18-14-12-17(13-15-18)16-8-4-3-5-9-16)22-24(29-26)19-10-6-7-11-20(19)25(22)32/h3-15,21-22H,1-2H3/t21-,22+/m0/s1
InChIKeyHUHQOMCEJDRBIJ-FCHUYYIVSA-N
XLogP3.83
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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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Related Compounds

(1S,2R)-2-(4-iodophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 996080
(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 996050
2-(4-iodophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 2856831
(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
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 23797930
(1S,2R)-2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1098929
(1R,2R)-2-(3-chlorophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1101644
2-(furan-2-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 4169695
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 78577546
2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 78577604
[5,7-dimethyl-2-(4-methylphenyl)-4,6-dioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaen-17-yl] propanoate
CID 3696996
(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2055444

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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,2R)-5,7-dimethyl-2-(4-phenylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (CID 25373440) is (1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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(-c3ccccc3)cc1)[C@H]1C(=O)c3ccccc3C1=N2.
What is the InChIKey of (1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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 HUHQOMCEJDRBIJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C28H21N3O3/c1-30-26-23(27(33)31(2)28(30)34)21(18-14-12-17(13-15-18)16-8-4-3-5-9-16)22-24(29-26)19-10-6-7-11-20(19)25(22)32/h3-15,21-22H,1-2H3/t21-,22+/m0/s1.
What are the key properties of (1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
(1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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 447.49 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-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 25373440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).