(10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C21H17Cl2N3O2 — CID 50940657

IUPAC(10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIInChI=1S/C21H17Cl2N3O2/c1-2-25-20(27)17-10-13-12-5-3-4-6-16(12)24-18(13)19(26(17)21(25)28)11-7-8-14(22)15(23)9-11/h3-9,17,19,24H,2,10H2,1H3/t17-,19-/m1/s1
InChIKeyWGSZYXOFBZFPTI-IEBWSBKVSA-N
MW414.29 g/mol
LogP4.77
Rot. Bonds2

About (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 50940657) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-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(10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID50940657
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name(10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIInChI=1S/C21H17Cl2N3O2/c1-2-25-20(27)17-10-13-12-5-3-4-6-16(12)24-18(13)19(26(17)21(25)28)11-7-8-14(22)15(23)9-11/h3-9,17,19,24H,2,10H2,1H3/t17-,19-/m1/s1
InChIKeyWGSZYXOFBZFPTI-IEBWSBKVSA-N
XLogP4.77
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.77
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 (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-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 (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-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 (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 50940657) is (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-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 (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-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 (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O.
What is the InChIKey of (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is WGSZYXOFBZFPTI-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c1-2-25-20(27)17-10-13-12-5-3-4-6-16(12)24-18(13)19(26(17)21(25)28)11-7-8-14(22)15(23)9-11/h3-9,17,19,24H,2,10H2,1H3/t17-,19-/m1/s1.
What are the key properties of (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-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 414.29 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15R)-10-(3,4-dichlorophenyl)-13-ethyl-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 50940657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).