11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one

C19H24N6O3 — CID 58222973

IUPAC11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one
SMILESCCOc1nc2nc(n1)NCCN(C(C)=O)CCNC(=O)c1ccc(cc1)C2
InChIInChI=1S/C19H24N6O3/c1-3-28-19-23-16-12-14-4-6-15(7-5-14)17(27)20-8-10-25(13(2)26)11-9-21-18(22-16)24-19/h4-7H,3,8-12H2,1-2H3,(H,20,27)(H,21,22,23,24)
InChIKeyDYDLOLWNXQYUNG-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.86
Rot. Bonds2

About 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one

11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one (PubChem CID 58222973) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one.

Molecular Properties

Compound Name11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one
PubChem CID58222973
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Name11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one
SMILESCCOc1nc2nc(n1)NCCN(C(C)=O)CCNC(=O)c1ccc(cc1)C2
InChIInChI=1S/C19H24N6O3/c1-3-28-19-23-16-12-14-4-6-15(7-5-14)17(27)20-8-10-25(13(2)26)11-9-21-18(22-16)24-19/h4-7H,3,8-12H2,1-2H3,(H,20,27)(H,21,22,23,24)
InChIKeyDYDLOLWNXQYUNG-UHFFFAOYSA-N
XLogP0.86
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one with MolForge

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Related Compounds

propyl 22-oxo-5-(2,2,2-trifluoroethoxy)-4,6,8,17,21,28-hexazatricyclo[21.2.2.13,7]octacosa-1(25),3(28),4,6,23,26-hexaene-17-carboxylate
CID 158101344
18-propanoyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,21,30-hexazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3(30),4,6,10(29),11,13(28),23,26-nonaen-22-one
CID 146691262
ethyl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,19,23,32-hexazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3(32),4,6,10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 149245135
17-(2-methylpropanoyl)-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,17,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
CID 146871484
(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene
CID 58223084
5-ethoxy-13,18-dioxa-2,4,6,26-tetrazatetracyclo[17.2.2.29,12.13,7]hexacosa-1(21),3,5,7(26),9(25),10,12(24),15,19,22-decaene
CID 76707513
tert-butyl 23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate;18-butyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one;methane;18-methyl-23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene;propyl 23-methylidene-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaene-18-carboxylate
CID 162198283
2-[12-chloro-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10,12,24,27,29-nonaen-18-yl]-N-cyclohexyl-2-oxoacetamide
CID 148698746
N-(cyclopropylmethyl)-2-[20,20-dimethyl-16-methylidene-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-4,6,8,18,22,31-hexazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-18-yl]-2-oxoacetamide
CID 158452941
propan-2-yl 24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-19-carboxylate
CID 56962383
4-[2-(4-ethoxyphenoxy)acetyl]-3-methylpiperazin-2-one
CID 63373690
N-tert-butyl-24-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,23,32-heptazatetracyclo[23.2.2.210,13.13,7]dotriaconta-1(27),3,5,7(32),10(31),11,13(30),25,28-nonaene-18-carboxamide
CID 56963286

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one?
The IUPAC name of 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one (CID 58222973) is 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one.
What is the SMILES notation for 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one?
The canonical SMILES for 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one is CCOc1nc2nc(n1)NCCN(C(C)=O)CCNC(=O)c1ccc(cc1)C2.
What is the InChIKey of 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one?
The InChIKey is DYDLOLWNXQYUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-3-28-19-23-16-12-14-4-6-15(7-5-14)17(27)20-8-10-25(13(2)26)11-9-21-18(22-16)24-19/h4-7H,3,8-12H2,1-2H3,(H,20,27)(H,21,22,23,24).
What are the key properties of 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one?
11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one has a molecular weight of 384.44 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-5-ethoxy-4,6,8,11,14,21-hexazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one is sourced from PubChem (CID 58222973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).