N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C14H12FN5OS — CID 56643665

IUPACN-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCC1OCc2sc(Nc3cccc(F)n3)nc2-c2cn[nH]c21
InChIInChI=1S/C14H12FN5OS/c1-7-12-8(5-16-20-12)13-9(6-21-7)22-14(19-13)18-11-4-2-3-10(15)17-11/h2-5,7H,6H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyYMGOQIXTKMOMLV-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.40
Rot. Bonds2

About N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 56643665) has the molecular formula C14H12FN5OS and a molecular weight of 317.35 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID56643665
Molecular FormulaC14H12FN5OS
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC NameN-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCC1OCc2sc(Nc3cccc(F)n3)nc2-c2cn[nH]c21
InChIInChI=1S/C14H12FN5OS/c1-7-12-8(5-16-20-12)13-9(6-21-7)22-14(19-13)18-11-4-2-3-10(15)17-11/h2-5,7H,6H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyYMGOQIXTKMOMLV-UHFFFAOYSA-N
XLogP3.40
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 56643665) is N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is CC1OCc2sc(Nc3cccc(F)n3)nc2-c2cn[nH]c21.
What is the InChIKey of N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is YMGOQIXTKMOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5OS/c1-7-12-8(5-16-20-12)13-9(6-21-7)22-14(19-13)18-11-4-2-3-10(15)17-11/h2-5,7H,6H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 317.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-2-pyridinyl)-9-methyl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 56643665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).