12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one

C19H13N3O2 — CID 11483874

IUPAC12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
SMILESCOC1c2cc3ccccc3nc2-c2nc3ccccc3c(=O)n21
InChIInChI=1S/C19H13N3O2/c1-24-19-13-10-11-6-2-4-8-14(11)20-16(13)17-21-15-9-5-3-7-12(15)18(23)22(17)19/h2-10,19H,1H3
InChIKeyNUWZAJDJERBAHJ-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.12
Rot. Bonds1

About 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one

12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one (PubChem CID 11483874) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one.

Molecular Properties

Compound Name12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
PubChem CID11483874
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Name12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one
SMILESCOC1c2cc3ccccc3nc2-c2nc3ccccc3c(=O)n21
InChIInChI=1S/C19H13N3O2/c1-24-19-13-10-11-6-2-4-8-14(11)20-16(13)17-21-15-9-5-3-7-12(15)18(23)22(17)19/h2-10,19H,1H3
InChIKeyNUWZAJDJERBAHJ-UHFFFAOYSA-N
XLogP3.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
The IUPAC name of 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one (CID 11483874) is 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one.
What is the SMILES notation for 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
The canonical SMILES for 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one is COC1c2cc3ccccc3nc2-c2nc3ccccc3c(=O)n21.
What is the InChIKey of 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
The InChIKey is NUWZAJDJERBAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c1-24-19-13-10-11-6-2-4-8-14(11)20-16(13)17-21-15-9-5-3-7-12(15)18(23)22(17)19/h2-10,19H,1H3.
What are the key properties of 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one?
12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one has a molecular weight of 315.33 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-3,11,21-triazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,13,15,17,19-nonaen-10-one is sourced from PubChem (CID 11483874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).