11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C16H14FN5O — CID 118261133

IUPAC11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Nc4cccc(F)n4)nc31)C(=O)NCC2
InChIInChI=1S/C16H14FN5O/c1-22-10-7-8-18-16(23)14(10)9-5-6-13(21-15(9)22)20-12-4-2-3-11(17)19-12/h2-6H,7-8H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyXQAIKGFZCGBECW-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.14
Rot. Bonds2

About 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118261133) has the molecular formula C16H14FN5O and a molecular weight of 311.32 g/mol. Its IUPAC name is 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118261133
Molecular FormulaC16H14FN5O
Molecular Weight311.32 g/mol
Exact Mass311.12
IUPAC Name11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCn1c2c(c3ccc(Nc4cccc(F)n4)nc31)C(=O)NCC2
InChIInChI=1S/C16H14FN5O/c1-22-10-7-8-18-16(23)14(10)9-5-6-13(21-15(9)22)20-12-4-2-3-11(17)19-12/h2-6H,7-8H2,1H3,(H,18,23)(H,19,20,21)
InChIKeyXQAIKGFZCGBECW-UHFFFAOYSA-N
XLogP2.14
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118261133) is 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is Cn1c2c(c3ccc(Nc4cccc(F)n4)nc31)C(=O)NCC2.
What is the InChIKey of 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is XQAIKGFZCGBECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O/c1-22-10-7-8-18-16(23)14(10)9-5-6-13(21-15(9)22)20-12-4-2-3-11(17)19-12/h2-6H,7-8H2,1H3,(H,18,23)(H,19,20,21).
What are the key properties of 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 311.32 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6-fluoro-2-pyridinyl)amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118261133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).