4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

C18H21N5O3 — CID 166835841

IUPAC4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESCCc1cc2nn1CCOC(=O)NCCCOc1ccc3[nH]nc-2c3c1
InChIInChI=1S/C18H21N5O3/c1-2-12-10-16-17-14-11-13(4-5-15(14)20-21-17)25-8-3-6-19-18(24)26-9-7-23(12)22-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,24)(H,20,21)
InChIKeyDLBVKIIALFBPLD-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.50
Rot. Bonds1

About 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one

4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (PubChem CID 166835841) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
PubChem CID166835841
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one
SMILESCCc1cc2nn1CCOC(=O)NCCCOc1ccc3[nH]nc-2c3c1
InChIInChI=1S/C18H21N5O3/c1-2-12-10-16-17-14-11-13(4-5-15(14)20-21-17)25-8-3-6-19-18(24)26-9-7-23(12)22-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,24)(H,20,21)
InChIKeyDLBVKIIALFBPLD-UHFFFAOYSA-N
XLogP2.50
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The IUPAC name of 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one (CID 166835841) is 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is CCc1cc2nn1CCOC(=O)NCCCOc1ccc3[nH]nc-2c3c1.
What is the InChIKey of 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
The InChIKey is DLBVKIIALFBPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-2-12-10-16-17-14-11-13(4-5-15(14)20-21-17)25-8-3-6-19-18(24)26-9-7-23(12)22-16/h4-5,10-11H,2-3,6-9H2,1H3,(H,19,24)(H,20,21).
What are the key properties of 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one?
4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one has a molecular weight of 355.40 g/mol, XLogP of 2.50, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8,14-dioxa-5,10,19,20,23-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),2(23),3,15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166835841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).