8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C14H10ClFN4O — CID 122666927

IUPAC8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESFc1cnc(Cl)nc1-c1c2n(c3ncccc13)CCOC2
InChIInChI=1S/C14H10ClFN4O/c15-14-18-6-9(16)12(19-14)11-8-2-1-3-17-13(8)20-4-5-21-7-10(11)20/h1-3,6H,4-5,7H2
InChIKeyPSZZQQXEWYQLFB-UHFFFAOYSA-N
MW304.71 g/mol
LogP2.82
Rot. Bonds1

About 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 122666927) has the molecular formula C14H10ClFN4O and a molecular weight of 304.71 g/mol. Its IUPAC name is 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

Compound Name8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
PubChem CID122666927
Molecular FormulaC14H10ClFN4O
Molecular Weight304.71 g/mol
Exact Mass304.05
IUPAC Name8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
SMILESFc1cnc(Cl)nc1-c1c2n(c3ncccc13)CCOC2
InChIInChI=1S/C14H10ClFN4O/c15-14-18-6-9(16)12(19-14)11-8-2-1-3-17-13(8)20-4-5-21-7-10(11)20/h1-3,6H,4-5,7H2
InChIKeyPSZZQQXEWYQLFB-UHFFFAOYSA-N
XLogP2.82
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The IUPAC name of 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 122666927) is 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.
What is the SMILES notation for 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The canonical SMILES for 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is Fc1cnc(Cl)nc1-c1c2n(c3ncccc13)CCOC2.
What is the InChIKey of 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
The InChIKey is PSZZQQXEWYQLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN4O/c15-14-18-6-9(16)12(19-14)11-8-2-1-3-17-13(8)20-4-5-21-7-10(11)20/h1-3,6H,4-5,7H2.
What are the key properties of 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?
8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 304.71 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-fluoropyrimidin-4-yl)-11-oxa-1,3-diazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 122666927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).