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

C16H16FN5OS — CID 56643862

IUPACN-(6-fluoro-2-pyridinyl)-9-propan-2-yl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCC(C)C1OCc2sc(Nc3cccc(F)n3)nc2-c2cn[nH]c21
InChIInChI=1S/C16H16FN5OS/c1-8(2)15-14-9(6-18-22-14)13-10(7-23-15)24-16(21-13)20-12-5-3-4-11(17)19-12/h3-6,8,15H,7H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyMURKIXSFGURFCJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.04
Rot. Bonds3

About N-(6-fluoro-2-pyridinyl)-9-propan-2-yl-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-propan-2-yl-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 56643862) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is N-(6-fluoro-2-pyridinyl)-9-propan-2-yl-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-propan-2-yl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID56643862
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC NameN-(6-fluoro-2-pyridinyl)-9-propan-2-yl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESCC(C)C1OCc2sc(Nc3cccc(F)n3)nc2-c2cn[nH]c21
InChIInChI=1S/C16H16FN5OS/c1-8(2)15-14-9(6-18-22-14)13-10(7-23-15)24-16(21-13)20-12-5-3-4-11(17)19-12/h3-6,8,15H,7H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyMURKIXSFGURFCJ-UHFFFAOYSA-N
XLogP4.04
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.04
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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 56643862) is N-(6-fluoro-2-pyridinyl)-9-propan-2-yl-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-propan-2-yl-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-propan-2-yl-8-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is CC(C)C1OCc2sc(Nc3cccc(F)n3)nc2-c2cn[nH]c21.
What is the InChIKey of N-(6-fluoro-2-pyridinyl)-9-propan-2-yl-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 MURKIXSFGURFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-8(2)15-14-9(6-18-22-14)13-10(7-23-15)24-16(21-13)20-12-5-3-4-11(17)19-12/h3-6,8,15H,7H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of N-(6-fluoro-2-pyridinyl)-9-propan-2-yl-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-propan-2-yl-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 345.40 g/mol, XLogP of 4.04, 3 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-propan-2-yl-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 56643862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).