12-hydroxy-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

C18H11N3O2 — CID 10017730

IUPAC12-hydroxy-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
SMILESO=c1c2ccccc2nc2n1C(O)c1cc3ccccc3nc1-2
InChIInChI=1S/C18H11N3O2/c22-17-11-6-2-4-8-14(11)20-16-15-12(18(23)21(16)17)9-10-5-1-3-7-13(10)19-15/h1-9,18,23H
InChIKeyLZLDOGIBLAERQI-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.46
Rot. Bonds

About 12-hydroxy-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-hydroxy-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 10017730) has the molecular formula C18H11N3O2 and a molecular weight of 301.31 g/mol. Its IUPAC name is 12-hydroxy-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-hydroxy-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 CID10017730
Molecular FormulaC18H11N3O2
Molecular Weight301.31 g/mol
Exact Mass301.09
IUPAC Name12-hydroxy-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
SMILESO=c1c2ccccc2nc2n1C(O)c1cc3ccccc3nc1-2
InChIInChI=1S/C18H11N3O2/c22-17-11-6-2-4-8-14(11)20-16-15-12(18(23)21(16)17)9-10-5-1-3-7-13(10)19-15/h1-9,18,23H
InChIKeyLZLDOGIBLAERQI-UHFFFAOYSA-N
XLogP2.46
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-hydroxy-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-hydroxy-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-hydroxy-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 10017730) is 12-hydroxy-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-hydroxy-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-hydroxy-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 O=c1c2ccccc2nc2n1C(O)c1cc3ccccc3nc1-2.
What is the InChIKey of 12-hydroxy-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 LZLDOGIBLAERQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O2/c22-17-11-6-2-4-8-14(11)20-16-15-12(18(23)21(16)17)9-10-5-1-3-7-13(10)19-15/h1-9,18,23H.
What are the key properties of 12-hydroxy-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-hydroxy-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 301.31 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-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 10017730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).