2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C15H12BrFN2O — CID 107923929

IUPAC2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(-c3cc(F)ccc3Br)ncc21
InChIInChI=1S/C15H12BrFN2O/c16-12-6-5-9(17)7-10(12)15-18-8-11-13(19-15)3-1-2-4-14(11)20/h5-8H,1-4H2
InChIKeyZXGNWDVKANTTPK-UHFFFAOYSA-N
MW335.18 g/mol
LogP3.95
Rot. Bonds1

About 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107923929) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107923929
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(-c3cc(F)ccc3Br)ncc21
InChIInChI=1S/C15H12BrFN2O/c16-12-6-5-9(17)7-10(12)15-18-8-11-13(19-15)3-1-2-4-14(11)20/h5-8H,1-4H2
InChIKeyZXGNWDVKANTTPK-UHFFFAOYSA-N
XLogP3.95
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-fluoro-2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62388943
2-(3-bromo-4-fluorophenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 82801471
2-(2-bromo-5-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114016466
2-(4-bromo-3,5-dimethylphenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384711
2-(2-bromo-5-fluorophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one
CID 107923868
2-thiophen-3-yl-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384720
2-(1-methylpyrazol-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384686
2-thieno[3,2-b]pyridin-6-yl-7,8-dihydro-6H-quinazolin-5-one
CID 81147875
2-(1-benzofuran-3-yl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384649
2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384747
2-(2-cyclopropylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 79971184
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107923929) is 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is O=C1CCCCc2nc(-c3cc(F)ccc3Br)ncc21.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is ZXGNWDVKANTTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-12-6-5-9(17)7-10(12)15-18-8-11-13(19-15)3-1-2-4-14(11)20/h5-8H,1-4H2.
What are the key properties of 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 335.18 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 2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107923929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).