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

C24H23Cl2N3O2 — CID 50941551

IUPAC(2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)(C)N1CC(=O)N2[C@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C24H23Cl2N3O2/c1-24(2,3)28-12-20(30)29-19(23(28)31)11-15-14-6-4-5-7-18(14)27-21(15)22(29)13-8-9-16(25)17(26)10-13/h4-10,19,22,27H,11-12H2,1-3H3/t19-,22+/m0/s1
InChIKeyFAJQXZDDJBXFSQ-SIKLNZKXSA-N
MW456.37 g/mol
LogP4.96
Rot. Bonds1

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

(2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 50941551) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is (2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-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)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID50941551
Molecular FormulaC24H23Cl2N3O2
Molecular Weight456.37 g/mol
Exact Mass455.12
IUPAC Name(2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC(C)(C)N1CC(=O)N2[C@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIInChI=1S/C24H23Cl2N3O2/c1-24(2,3)28-12-20(30)29-19(23(28)31)11-15-14-6-4-5-7-18(14)27-21(15)22(29)13-8-9-16(25)17(26)10-13/h4-10,19,22,27H,11-12H2,1-3H3/t19-,22+/m0/s1
InChIKeyFAJQXZDDJBXFSQ-SIKLNZKXSA-N
XLogP4.96
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 54.96
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)-6-tert-butyl-2-(3,4-dichlorophenyl)-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)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 50941551) is (2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-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)-6-tert-butyl-2-(3,4-dichlorophenyl)-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)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC(C)(C)N1CC(=O)N2[C@H](c3ccc(Cl)c(Cl)c3)c3[nH]c4ccccc4c3C[C@H]2C1=O.
What is the InChIKey of (2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is FAJQXZDDJBXFSQ-SIKLNZKXSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c1-24(2,3)28-12-20(30)29-19(23(28)31)11-15-14-6-4-5-7-18(14)27-21(15)22(29)13-8-9-16(25)17(26)10-13/h4-10,19,22,27H,11-12H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of (2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-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 456.37 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-6-tert-butyl-2-(3,4-dichlorophenyl)-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 50941551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).