7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione

C28H14Cl2N4O3 — CID 71300794

IUPAC7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
SMILESCCOc1cc2nc3c4ccc5c(=O)n6c7ccc(Cl)cc7nc6c6ccc(c(=O)n3c2cc1Cl)c4c56
InChIInChI=1S/C28H14Cl2N4O3/c1-2-37-22-11-19-21(10-17(22)30)34-26(32-19)14-5-6-15-23-13(4-7-16(24(14)23)28(34)36)25-31-18-9-12(29)3-8-20(18)33(25)27(15)35/h3-11H,2H2,1H3
InChIKeyXAFSIKGUFJICTC-UHFFFAOYSA-N
MW525.35 g/mol
LogP6.05
Rot. Bonds2

About 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione

7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione (PubChem CID 71300794) has the molecular formula C28H14Cl2N4O3 and a molecular weight of 525.35 g/mol. Its IUPAC name is 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione.

Molecular Properties

Compound Name7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
PubChem CID71300794
Molecular FormulaC28H14Cl2N4O3
Molecular Weight525.35 g/mol
Exact Mass524.04
IUPAC Name7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione
SMILESCCOc1cc2nc3c4ccc5c(=O)n6c7ccc(Cl)cc7nc6c6ccc(c(=O)n3c2cc1Cl)c4c56
InChIInChI=1S/C28H14Cl2N4O3/c1-2-37-22-11-19-21(10-17(22)30)34-26(32-19)14-5-6-15-23-13(4-7-16(24(14)23)28(34)36)25-31-18-9-12(29)3-8-20(18)33(25)27(15)35/h3-11H,2H2,1H3
InChIKeyXAFSIKGUFJICTC-UHFFFAOYSA-N
XLogP6.05
TPSA77.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione with MolForge

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Related Compounds

17-amino-6-chloro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
CID 2226028
6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 146510594
10,28-difluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 59348151
7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 628766
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
29-methoxy-10-methyl-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 58185794
6-N,6-N,20-N,20-N-tetrachloro-11,25-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-6,20-dicarboxamide
CID 134402497
6,7-dimethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 130292846
3,13,20,30-tetrazadecacyclo[16.16.2.02,13.04,12.06,10.015,35.019,30.021,29.023,27.032,36]hexatriaconta-1(35),2,4(12),5,10,15,17,19,21(29),22,27,32(36),33-tridecaene-14,31-dione
CID 20762340
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
methyl 2-(11,16-dioxo-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18,20,22,24,26(30),27-tridecaen-6-yl)acetate
CID 146510416
6,20-dibenzoyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
CID 102226437

Frequently Asked Questions

What is the IUPAC name of 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
The IUPAC name of 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione (CID 71300794) is 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione.
What is the SMILES notation for 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
The canonical SMILES for 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione is CCOc1cc2nc3c4ccc5c(=O)n6c7ccc(Cl)cc7nc6c6ccc(c(=O)n3c2cc1Cl)c4c56.
What is the InChIKey of 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
The InChIKey is XAFSIKGUFJICTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Cl2N4O3/c1-2-37-22-11-19-21(10-17(22)30)34-26(32-19)14-5-6-15-23-13(4-7-16(24(14)23)28(34)36)25-31-18-9-12(29)3-8-20(18)33(25)27(15)35/h3-11H,2H2,1H3.
What are the key properties of 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione?
7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione has a molecular weight of 525.35 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-dichloro-6-ethoxy-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4,6,8,12(29),13,15(30),16,18(23),19,21,26-tridecaene-11,25-dione is sourced from PubChem (CID 71300794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).