15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C18H13N3O — CID 4713452

IUPAC15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESCOc1cccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c12
InChIInChI=1S/C18H13N3O/c1-22-14-8-4-7-12-16(14)17-18(21-12)15-10-5-2-3-6-11(10)20-13(15)9-19-17/h2-9,20-21H,1H3
InChIKeyBRFPFSSRRWJIGK-UHFFFAOYSA-N
MW287.32 g/mol
LogP4.36
Rot. Bonds1

About 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 4713452) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID4713452
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESCOc1cccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c12
InChIInChI=1S/C18H13N3O/c1-22-14-8-4-7-12-16(14)17-18(21-12)15-10-5-2-3-6-11(10)20-13(15)9-19-17/h2-9,20-21H,1H3
InChIKeyBRFPFSSRRWJIGK-UHFFFAOYSA-N
XLogP4.36
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 4713452) is 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is COc1cccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c12.
What is the InChIKey of 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is BRFPFSSRRWJIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O/c1-22-14-8-4-7-12-16(14)17-18(21-12)15-10-5-2-3-6-11(10)20-13(15)9-19-17/h2-9,20-21H,1H3.
What are the key properties of 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 287.32 g/mol, XLogP of 4.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methoxy-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 4713452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).