(2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C21H17Cl2N3O2 — CID 50940517

IUPAC(2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C21H17Cl2N3O2/c1-25-10-18(27)26-17(21(25)28)9-14-12-4-2-3-5-16(12)24-19(14)20(26)13-7-6-11(22)8-15(13)23/h2-8,17,20,24H,9-10H2,1H3/t17-,20+/m0/s1
InChIKeyWBGVPZLWIBDIPP-FXAWDEMLSA-N
MW414.29 g/mol
LogP3.79
Rot. Bonds1

About (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 50940517) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID50940517
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name(2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C21H17Cl2N3O2/c1-25-10-18(27)26-17(21(25)28)9-14-12-4-2-3-5-16(12)24-19(14)20(26)13-7-6-11(22)8-15(13)23/h2-8,17,20,24H,9-10H2,1H3/t17-,20+/m0/s1
InChIKeyWBGVPZLWIBDIPP-FXAWDEMLSA-N
XLogP3.79
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 50940517) is (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CN1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O.
What is the InChIKey of (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is WBGVPZLWIBDIPP-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-25-10-18(27)26-17(21(25)28)9-14-12-4-2-3-5-16(12)24-19(14)20(26)13-7-6-11(22)8-15(13)23/h2-8,17,20,24H,9-10H2,1H3/t17-,20+/m0/s1.
What are the key properties of (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 414.29 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-2-(2,4-dichlorophenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 50940517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).