19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

C21H15N3O2 — CID 122212023

IUPAC19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCOc1ccc2c(c1)c1c3c(nc4ccc5ncn2c5c41)CCCC3=O
InChIInChI=1S/C21H15N3O2/c1-26-11-5-8-16-12(9-11)18-19-13(3-2-4-17(19)25)23-14-6-7-15-21(20(14)18)24(16)10-22-15/h5-10H,2-4H2,1H3
InChIKeyLSPSHYBHNNXEOM-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.15
Rot. Bonds1

About 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one

19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (PubChem CID 122212023) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.

Molecular Properties

Compound Name19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
PubChem CID122212023
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one
SMILESCOc1ccc2c(c1)c1c3c(nc4ccc5ncn2c5c41)CCCC3=O
InChIInChI=1S/C21H15N3O2/c1-26-11-5-8-16-12(9-11)18-19-13(3-2-4-17(19)25)23-14-6-7-15-21(20(14)18)24(16)10-22-15/h5-10H,2-4H2,1H3
InChIKeyLSPSHYBHNNXEOM-UHFFFAOYSA-N
XLogP4.15
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The IUPAC name of 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one (CID 122212023) is 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one.
What is the SMILES notation for 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The canonical SMILES for 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is COc1ccc2c(c1)c1c3c(nc4ccc5ncn2c5c41)CCCC3=O.
What is the InChIKey of 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
The InChIKey is LSPSHYBHNNXEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c1-26-11-5-8-16-12(9-11)18-19-13(3-2-4-17(19)25)23-14-6-7-15-21(20(14)18)24(16)10-22-15/h5-10H,2-4H2,1H3.
What are the key properties of 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one?
19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one has a molecular weight of 341.37 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methoxy-8,13,15-triazahexacyclo[10.9.2.02,7.09,22.015,23.016,21]tricosa-1,7,9(22),10,12(23),13,16(21),17,19-nonaen-3-one is sourced from PubChem (CID 122212023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).