9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one

C18H17N3O3 — CID 166835803

IUPAC9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one
SMILESO=C1NCCOc2ccc3[nH]nc(c3c2)-c2cccc(c2)CCO1
InChIInChI=1S/C18H17N3O3/c22-18-19-7-9-23-14-4-5-16-15(11-14)17(21-20-16)13-3-1-2-12(10-13)6-8-24-18/h1-5,10-11H,6-9H2,(H,19,22)(H,20,21)
InChIKeyMFWXKSSTBWBLJQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.89
Rot. Bonds

About 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one

9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one (PubChem CID 166835803) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one.

Molecular Properties

Compound Name9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one
PubChem CID166835803
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one
SMILESO=C1NCCOc2ccc3[nH]nc(c3c2)-c2cccc(c2)CCO1
InChIInChI=1S/C18H17N3O3/c22-18-19-7-9-23-14-4-5-16-15(11-14)17(21-20-16)13-3-1-2-12(10-13)6-8-24-18/h1-5,10-11H,6-9H2,(H,19,22)(H,20,21)
InChIKeyMFWXKSSTBWBLJQ-UHFFFAOYSA-N
XLogP2.89
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one?
The IUPAC name of 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one (CID 166835803) is 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one.
What is the SMILES notation for 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one?
The canonical SMILES for 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one is O=C1NCCOc2ccc3[nH]nc(c3c2)-c2cccc(c2)CCO1.
What is the InChIKey of 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one?
The InChIKey is MFWXKSSTBWBLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-18-19-7-9-23-14-4-5-16-15(11-14)17(21-20-16)13-3-1-2-12(10-13)6-8-24-18/h1-5,10-11H,6-9H2,(H,19,22)(H,20,21).
What are the key properties of 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one?
9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one has a molecular weight of 323.35 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-dioxa-11,19,20-triazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2,4,6(23),15(22),16,18(21)-heptaen-10-one is sourced from PubChem (CID 166835803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).