(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H20ClN3O5 — CID 124800911

IUPAC(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C28H20ClN3O5/c29-17-7-5-15(6-8-17)26(33)25-23-22(24-19-4-2-1-3-16(19)14-30-32(24)25)27(34)31(28(23)35)18-9-10-20-21(13-18)37-12-11-36-20/h1-10,13-14,22-25H,11-12H2/t22-,23-,24-,25+/m1/s1
InChIKeyQQHXORBSITXSRH-VPBXCIAMSA-N
MW513.94 g/mol
LogP3.87
Rot. Bonds3

About (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124800911) has the molecular formula C28H20ClN3O5 and a molecular weight of 513.94 g/mol. Its IUPAC name is (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

Compound Name(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
PubChem CID124800911
Molecular FormulaC28H20ClN3O5
Molecular Weight513.94 g/mol
Exact Mass513.11
IUPAC Name(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
SMILESO=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12
InChIInChI=1S/C28H20ClN3O5/c29-17-7-5-15(6-8-17)26(33)25-23-22(24-19-4-2-1-3-16(19)14-30-32(24)25)27(34)31(28(23)35)18-9-10-20-21(13-18)37-12-11-36-20/h1-10,13-14,22-25H,11-12H2/t22-,23-,24-,25+/m1/s1
InChIKeyQQHXORBSITXSRH-VPBXCIAMSA-N
XLogP3.87
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.94
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-methylphenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 12005737
11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3746148
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100856720
(1S,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-fluorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 40817450
(1R,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(2-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 124787578
(1R,11S,12R,16S)-11-benzoyl-14-(3-chlorophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 100849428
(1S,11R,12S,16S)-14-(4-chlorophenyl)-11-(4-methoxybenzoyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98452680
(1R,11R,12S,16S)-11-(4-chlorobenzoyl)-14-(3-nitrophenyl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 98453855
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-naphthalen-1-yl-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 51555918
(1S,11S,12R,16S)-11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6556204
11-(4-bromobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 4920945
(1S,11S,12R,16R)-11-(1,3-benzodioxole-5-carbonyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 125289933

Frequently Asked Questions

What is the IUPAC name of (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The IUPAC name of (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124800911) is (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.
What is the SMILES notation for (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The canonical SMILES for (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is O=C(c1ccc(Cl)cc1)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2c3ccccc3C=NN12.
What is the InChIKey of (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
The InChIKey is QQHXORBSITXSRH-VPBXCIAMSA-N. The full InChI is InChI=1S/C28H20ClN3O5/c29-17-7-5-15(6-8-17)26(33)25-23-22(24-19-4-2-1-3-16(19)14-30-32(24)25)27(34)31(28(23)35)18-9-10-20-21(13-18)37-12-11-36-20/h1-10,13-14,22-25H,11-12H2/t22-,23-,24-,25+/m1/s1.
What are the key properties of (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?
(1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 513.94 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12R,16R)-11-(4-chlorobenzoyl)-14-(2,3-dihydro-1,4-benzodioxin-6-yl)-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124800911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).