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

C17H16FN5O — CID 118261131

IUPAC11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(F)n4)nc3n2C)C1=O
InChIInChI=1S/C17H16FN5O/c1-22-9-8-11-15(17(22)24)10-6-7-14(21-16(10)23(11)2)20-13-5-3-4-12(18)19-13/h3-7H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyNFEGDQCGLOMXKA-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.48
Rot. Bonds2

About 11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-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]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118261131) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-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]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118261131
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCN1CCc2c(c3ccc(Nc4cccc(F)n4)nc3n2C)C1=O
InChIInChI=1S/C17H16FN5O/c1-22-9-8-11-15(17(22)24)10-6-7-14(21-16(10)23(11)2)20-13-5-3-4-12(18)19-13/h3-7H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyNFEGDQCGLOMXKA-UHFFFAOYSA-N
XLogP2.48
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-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]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118261131) is 11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-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]-4,8-dimethyl-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]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is CN1CCc2c(c3ccc(Nc4cccc(F)n4)nc3n2C)C1=O.
What is the InChIKey of 11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is NFEGDQCGLOMXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-22-9-8-11-15(17(22)24)10-6-7-14(21-16(10)23(11)2)20-13-5-3-4-12(18)19-13/h3-7H,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-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]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 325.35 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6-fluoro-2-pyridinyl)amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118261131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).