10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C11H8ClFN2O3 — CID 23634275

IUPAC10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1c(Cl)cc2ncc(F)c3c2n1CC3(O)CO
InChIInChI=1S/C11H8ClFN2O3/c12-5-1-7-9-8(6(13)2-14-7)11(18,4-16)3-15(9)10(5)17/h1-2,16,18H,3-4H2
InChIKeyFIBXCKTXQMVWJS-UHFFFAOYSA-N
MW270.65 g/mol
LogP0.38
Rot. Bonds1

About 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23634275) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23634275
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Name10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1c(Cl)cc2ncc(F)c3c2n1CC3(O)CO
InChIInChI=1S/C11H8ClFN2O3/c12-5-1-7-9-8(6(13)2-14-7)11(18,4-16)3-15(9)10(5)17/h1-2,16,18H,3-4H2
InChIKeyFIBXCKTXQMVWJS-UHFFFAOYSA-N
XLogP0.38
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23634275) is 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1c(Cl)cc2ncc(F)c3c2n1CC3(O)CO.
What is the InChIKey of 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is FIBXCKTXQMVWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c12-5-1-7-9-8(6(13)2-14-7)11(18,4-16)3-15(9)10(5)17/h1-2,16,18H,3-4H2.
What are the key properties of 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 270.65 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23634275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).