(3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

C16H10BrFN2O — CID 118138881

IUPAC(3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESO=C1C[C@@H](c2ccccc2)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C16H10BrFN2O/c17-11-8-20-14(7-12(11)18)19-15-13(21)6-10(16(15)20)9-4-2-1-3-5-9/h1-5,7-8,10H,6H2/t10-/m0/s1
InChIKeyQNANPZLXXXZPDL-JTQLQIEISA-N
MW345.17 g/mol
LogP3.95
Rot. Bonds1

About (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one

(3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (PubChem CID 118138881) has the molecular formula C16H10BrFN2O and a molecular weight of 345.17 g/mol. Its IUPAC name is (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.

Molecular Properties

Compound Name(3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
PubChem CID118138881
Molecular FormulaC16H10BrFN2O
Molecular Weight345.17 g/mol
Exact Mass344.00
IUPAC Name(3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
SMILESO=C1C[C@@H](c2ccccc2)c2c1nc1cc(F)c(Br)cn21
InChIInChI=1S/C16H10BrFN2O/c17-11-8-20-14(7-12(11)18)19-15-13(21)6-10(16(15)20)9-4-2-1-3-5-9/h1-5,7-8,10H,6H2/t10-/m0/s1
InChIKeyQNANPZLXXXZPDL-JTQLQIEISA-N
XLogP3.95
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The IUPAC name of (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one (CID 118138881) is (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one.
What is the SMILES notation for (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The canonical SMILES for (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is O=C1C[C@@H](c2ccccc2)c2c1nc1cc(F)c(Br)cn21.
What is the InChIKey of (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
The InChIKey is QNANPZLXXXZPDL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H10BrFN2O/c17-11-8-20-14(7-12(11)18)19-15-13(21)6-10(16(15)20)9-4-2-1-3-5-9/h1-5,7-8,10H,6H2/t10-/m0/s1.
What are the key properties of (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one?
(3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one has a molecular weight of 345.17 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-11-bromo-10-fluoro-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one is sourced from PubChem (CID 118138881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).