(1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C12H13FN6O — CID 118765005

IUPAC(1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESFc1cnc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc1
InChIInChI=1S/C12H13FN6O/c13-8-3-14-12(15-4-8)18-2-1-10-11(6-18)20-7-9-5-16-17-19(9)10/h3-5,10-11H,1-2,6-7H2/t10-,11-/m0/s1
InChIKeyNGQRYXQCCLLOGP-QWRGUYRKSA-N
MW276.27 g/mol
LogP0.56
Rot. Bonds1

About (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118765005) has the molecular formula C12H13FN6O and a molecular weight of 276.27 g/mol. Its IUPAC name is (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118765005
Molecular FormulaC12H13FN6O
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name(1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESFc1cnc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc1
InChIInChI=1S/C12H13FN6O/c13-8-3-14-12(15-4-8)18-2-1-10-11(6-18)20-7-9-5-16-17-19(9)10/h3-5,10-11H,1-2,6-7H2/t10-,11-/m0/s1
InChIKeyNGQRYXQCCLLOGP-QWRGUYRKSA-N
XLogP0.56
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118765005) is (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is Fc1cnc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc1.
What is the InChIKey of (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is NGQRYXQCCLLOGP-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H13FN6O/c13-8-3-14-12(15-4-8)18-2-1-10-11(6-18)20-7-9-5-16-17-19(9)10/h3-5,10-11H,1-2,6-7H2/t10-,11-/m0/s1.
What are the key properties of (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 276.27 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(5-fluoropyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118765005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).