(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C23H21Cl2N3O2 — CID 50940682

IUPAC(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIInChI=1S/C23H21Cl2N3O2/c1-23(2,3)28-21(29)18-11-15-13-6-4-5-7-17(13)26-19(15)20(27(18)22(28)30)14-9-8-12(24)10-16(14)25/h4-10,18,20,26H,11H2,1-3H3/t18-,20-/m0/s1
InChIKeyQWVBWSABLKPVJO-ICSRJNTNSA-N
MW442.35 g/mol
LogP5.55
Rot. Bonds1

About (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 50940682) has the molecular formula C23H21Cl2N3O2 and a molecular weight of 442.35 g/mol. Its IUPAC name is (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID50940682
Molecular FormulaC23H21Cl2N3O2
Molecular Weight442.35 g/mol
Exact Mass441.10
IUPAC Name(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIInChI=1S/C23H21Cl2N3O2/c1-23(2,3)28-21(29)18-11-15-13-6-4-5-7-17(13)26-19(15)20(27(18)22(28)30)14-9-8-12(24)10-16(14)25/h4-10,18,20,26H,11H2,1-3H3/t18-,20-/m0/s1
InChIKeyQWVBWSABLKPVJO-ICSRJNTNSA-N
XLogP5.55
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 50940682) is (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O.
What is the InChIKey of (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is QWVBWSABLKPVJO-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H21Cl2N3O2/c1-23(2,3)28-21(29)18-11-15-13-6-4-5-7-17(13)26-19(15)20(27(18)22(28)30)14-9-8-12(24)10-16(14)25/h4-10,18,20,26H,11H2,1-3H3/t18-,20-/m0/s1.
What are the key properties of (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 442.35 g/mol, XLogP of 5.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15S)-13-tert-butyl-10-(2,4-dichlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 50940682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).