2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide

C16H14FN5O2 — CID 11996037

IUPAC2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCc3c([nH]c4ccc(F)cc34)C2)nc1
InChIInChI=1S/C16H14FN5O2/c17-10-1-2-13-12(5-10)11-3-4-22(8-14(11)20-13)16-18-6-9(7-19-16)15(23)21-24/h1-2,5-7,20,24H,3-4,8H2,(H,21,23)
InChIKeyXDSXIDPURAFKQJ-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.78
Rot. Bonds2

About 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide

2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide (PubChem CID 11996037) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
PubChem CID11996037
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCc3c([nH]c4ccc(F)cc34)C2)nc1
InChIInChI=1S/C16H14FN5O2/c17-10-1-2-13-12(5-10)11-3-4-22(8-14(11)20-13)16-18-6-9(7-19-16)15(23)21-24/h1-2,5-7,20,24H,3-4,8H2,(H,21,23)
InChIKeyXDSXIDPURAFKQJ-UHFFFAOYSA-N
XLogP1.78
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide (CID 11996037) is 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCc3c([nH]c4ccc(F)cc34)C2)nc1.
What is the InChIKey of 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is XDSXIDPURAFKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c17-10-1-2-13-12(5-10)11-3-4-22(8-14(11)20-13)16-18-6-9(7-19-16)15(23)21-24/h1-2,5-7,20,24H,3-4,8H2,(H,21,23).
What are the key properties of 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide?
2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 327.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 11996037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).