6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C16H11FN4O2 — CID 176572203

IUPAC6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(Nc3cc4ccc3o4)nc3cc(F)cc1c32
InChIInChI=1S/C16H11FN4O2/c17-8-5-10-14-12(6-8)20-16(21(14)4-3-18-15(10)22)19-11-7-9-1-2-13(11)23-9/h1-2,5-7H,3-4H2,(H,18,22)(H,19,20)
InChIKeyYWUVTLUIYPXUAA-UHFFFAOYSA-N
MW310.29 g/mol
LogP2.85
Rot. Bonds2

About 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 176572203) has the molecular formula C16H11FN4O2 and a molecular weight of 310.29 g/mol. Its IUPAC name is 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID176572203
Molecular FormulaC16H11FN4O2
Molecular Weight310.29 g/mol
Exact Mass310.09
IUPAC Name6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(Nc3cc4ccc3o4)nc3cc(F)cc1c32
InChIInChI=1S/C16H11FN4O2/c17-8-5-10-14-12(6-8)20-16(21(14)4-3-18-15(10)22)19-11-7-9-1-2-13(11)23-9/h1-2,5-7H,3-4H2,(H,18,22)(H,19,20)
InChIKeyYWUVTLUIYPXUAA-UHFFFAOYSA-N
XLogP2.85
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

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1-(2-aminobenzo[d]oxazol-5-yl)-N-(3,3-difluorocyclobutyl)-8,9-dihydro-7H-6-oxa-2,9a-diazabenzo[cd]azulen-4-amine
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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 176572203) is 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(Nc3cc4ccc3o4)nc3cc(F)cc1c32.
What is the InChIKey of 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is YWUVTLUIYPXUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4O2/c17-8-5-10-14-12(6-8)20-16(21(14)4-3-18-15(10)22)19-11-7-9-1-2-13(11)23-9/h1-2,5-7H,3-4H2,(H,18,22)(H,19,20).
What are the key properties of 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 310.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(7-oxabicyclo[2.2.1]hepta-1,3,5-trien-2-ylamino)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 176572203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).