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

C16H17N5O3 — CID 166835767

IUPAC8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-n2cnc(c2)CCO1
InChIInChI=1S/C16H17N5O3/c22-16-17-5-1-6-23-12-2-3-14-13(8-12)15(20-19-14)21-9-11(18-10-21)4-7-24-16/h2-3,8-10H,1,4-7H2,(H,17,22)(H,19,20)
InChIKeyCGYBMSDSNDQQDO-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.80
Rot. Bonds

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

8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one (PubChem CID 166835767) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one.

Molecular Properties

Compound Name8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one
PubChem CID166835767
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one
SMILESO=C1NCCCOc2ccc3[nH]nc(c3c2)-n2cnc(c2)CCO1
InChIInChI=1S/C16H17N5O3/c22-16-17-5-1-6-23-12-2-3-14-13(8-12)15(20-19-14)21-9-11(18-10-21)4-7-24-16/h2-3,8-10H,1,4-7H2,(H,17,22)(H,19,20)
InChIKeyCGYBMSDSNDQQDO-UHFFFAOYSA-N
XLogP1.80
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one?
The IUPAC name of 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one (CID 166835767) is 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one.
What is the SMILES notation for 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one?
The canonical SMILES for 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one is O=C1NCCCOc2ccc3[nH]nc(c3c2)-n2cnc(c2)CCO1.
What is the InChIKey of 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one?
The InChIKey is CGYBMSDSNDQQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-16-17-5-1-6-23-12-2-3-14-13(8-12)15(20-19-14)21-9-11(18-10-21)4-7-24-16/h2-3,8-10H,1,4-7H2,(H,17,22)(H,19,20).
What are the key properties of 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one?
8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one has a molecular weight of 327.34 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-dioxa-2,4,10,19,20-pentazatetracyclo[13.5.2.12,5.018,21]tricosa-1(20),3,5(23),15(22),16,18(21)-hexaen-9-one is sourced from PubChem (CID 166835767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).