18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene

C14H9N3O — CID 70462618

IUPAC18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene
SMILESC1=C2ON(N1)c1ccc3[nH]c4ccccc4c3c12
InChIInChI=1S/C14H9N3O/c1-2-4-9-8(3-1)13-10(16-9)5-6-11-14(13)12-7-15-17(11)18-12/h1-7,15-16H
InChIKeyYYEKAHPXEJEUBA-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.89
Rot. Bonds

About 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene

18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene (PubChem CID 70462618) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene.

Molecular Properties

Compound Name18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene
PubChem CID70462618
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene
SMILESC1=C2ON(N1)c1ccc3[nH]c4ccccc4c3c12
InChIInChI=1S/C14H9N3O/c1-2-4-9-8(3-1)13-10(16-9)5-6-11-14(13)12-7-15-17(11)18-12/h1-7,15-16H
InChIKeyYYEKAHPXEJEUBA-UHFFFAOYSA-N
XLogP2.89
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene?
The IUPAC name of 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene (CID 70462618) is 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene.
What is the SMILES notation for 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene?
The canonical SMILES for 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene is C1=C2ON(N1)c1ccc3[nH]c4ccccc4c3c12.
What is the InChIKey of 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene?
The InChIKey is YYEKAHPXEJEUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c1-2-4-9-8(3-1)13-10(16-9)5-6-11-14(13)12-7-15-17(11)18-12/h1-7,15-16H.
What are the key properties of 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene?
18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene has a molecular weight of 235.25 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-oxa-10,15,16-triazapentacyclo[13.2.1.02,14.03,11.04,9]octadeca-1(17),2(14),3(11),4,6,8,12-heptaene is sourced from PubChem (CID 70462618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).