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

C23H22ClN3O2 — CID 11069554

IUPAC(10S,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C23H22ClN3O2/c1-2-3-12-26-22(28)19-13-17-16-6-4-5-7-18(16)25-20(17)21(27(19)23(26)29)14-8-10-15(24)11-9-14/h4-11,19,21,25H,2-3,12-13H2,1H3/t19-,21+/m1/s1
InChIKeyYJSCMXUGMNUEOB-CTNGQTDRSA-N
MW407.90 g/mol
LogP4.90
Rot. Bonds4

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

(10S,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 11069554) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is (10S,15R)-13-butyl-10-(4-chlorophenyl)-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,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID11069554
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name(10S,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=O
InChIInChI=1S/C23H22ClN3O2/c1-2-3-12-26-22(28)19-13-17-16-6-4-5-7-18(16)25-20(17)21(27(19)23(26)29)14-8-10-15(24)11-9-14/h4-11,19,21,25H,2-3,12-13H2,1H3/t19-,21+/m1/s1
InChIKeyYJSCMXUGMNUEOB-CTNGQTDRSA-N
XLogP4.90
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.90
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,15R)-13-butyl-10-(4-chlorophenyl)-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,15R)-13-butyl-10-(4-chlorophenyl)-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,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 11069554) is (10S,15R)-13-butyl-10-(4-chlorophenyl)-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,15R)-13-butyl-10-(4-chlorophenyl)-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,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3)N2C1=O.
What is the InChIKey of (10S,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is YJSCMXUGMNUEOB-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-2-3-12-26-22(28)19-13-17-16-6-4-5-7-18(16)25-20(17)21(27(19)23(26)29)14-8-10-15(24)11-9-14/h4-11,19,21,25H,2-3,12-13H2,1H3/t19-,21+/m1/s1.
What are the key properties of (10S,15R)-13-butyl-10-(4-chlorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10S,15R)-13-butyl-10-(4-chlorophenyl)-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 407.90 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-13-butyl-10-(4-chlorophenyl)-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 11069554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).