19-fluoro-8,13,14,15-tetrazahexacyclo[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

C19H11FN4O — CID 139236589

IUPAC19-fluoro-8,13,14,15-tetrazahexacyclo[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
SMILESO=C1CCCc2nc3ccc4nnn5c6ccc(F)cc6c(c21)c3c45
InChIInChI=1S/C19H11FN4O/c20-9-4-7-14-10(8-9)16-17-11(2-1-3-15(17)25)21-12-5-6-13-19(18(12)16)24(14)23-22-13/h4-8H,1-3H2
InChIKeyWABFJSYPQHTRSE-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.68
Rot. Bonds

About 19-fluoro-8,13,14,15-tetrazahexacyclo[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-fluoro-8,13,14,15-tetrazahexacyclo[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 139236589) has the molecular formula C19H11FN4O and a molecular weight of 330.32 g/mol. Its IUPAC name is 19-fluoro-8,13,14,15-tetrazahexacyclo[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-fluoro-8,13,14,15-tetrazahexacyclo[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 CID139236589
Molecular FormulaC19H11FN4O
Molecular Weight330.32 g/mol
Exact Mass330.09
IUPAC Name19-fluoro-8,13,14,15-tetrazahexacyclo[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
SMILESO=C1CCCc2nc3ccc4nnn5c6ccc(F)cc6c(c21)c3c45
InChIInChI=1S/C19H11FN4O/c20-9-4-7-14-10(8-9)16-17-11(2-1-3-15(17)25)21-12-5-6-13-19(18(12)16)24(14)23-22-13/h4-8H,1-3H2
InChIKeyWABFJSYPQHTRSE-UHFFFAOYSA-N
XLogP3.68
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.68
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-fluoro-8,13,14,15-tetrazahexacyclo[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-fluoro-8,13,14,15-tetrazahexacyclo[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-fluoro-8,13,14,15-tetrazahexacyclo[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 139236589) is 19-fluoro-8,13,14,15-tetrazahexacyclo[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-fluoro-8,13,14,15-tetrazahexacyclo[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-fluoro-8,13,14,15-tetrazahexacyclo[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 O=C1CCCc2nc3ccc4nnn5c6ccc(F)cc6c(c21)c3c45.
What is the InChIKey of 19-fluoro-8,13,14,15-tetrazahexacyclo[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 WABFJSYPQHTRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4O/c20-9-4-7-14-10(8-9)16-17-11(2-1-3-15(17)25)21-12-5-6-13-19(18(12)16)24(14)23-22-13/h4-8H,1-3H2.
What are the key properties of 19-fluoro-8,13,14,15-tetrazahexacyclo[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-fluoro-8,13,14,15-tetrazahexacyclo[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 330.32 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-8,13,14,15-tetrazahexacyclo[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 139236589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).