4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C17H19F2N3O2 — CID 137106015

IUPAC4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C[C@H]2COCCN(Cc3cccc(F)c3F)C2)nc[nH]1
InChIInChI=1S/C17H19F2N3O2/c18-15-3-1-2-13(17(15)19)9-22-4-5-24-10-12(8-22)6-14-7-16(23)21-11-20-14/h1-3,7,11-12H,4-6,8-10H2,(H,20,21,23)/t12-/m1/s1
InChIKeyAIUHDGYRUFIAOB-GFCCVEGCSA-N
MW335.35 g/mol
LogP1.74
Rot. Bonds4

About 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137106015) has the molecular formula C17H19F2N3O2 and a molecular weight of 335.35 g/mol. Its IUPAC name is 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID137106015
Molecular FormulaC17H19F2N3O2
Molecular Weight335.35 g/mol
Exact Mass335.14
IUPAC Name4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C[C@H]2COCCN(Cc3cccc(F)c3F)C2)nc[nH]1
InChIInChI=1S/C17H19F2N3O2/c18-15-3-1-2-13(17(15)19)9-22-4-5-24-10-12(8-22)6-14-7-16(23)21-11-20-14/h1-3,7,11-12H,4-6,8-10H2,(H,20,21,23)/t12-/m1/s1
InChIKeyAIUHDGYRUFIAOB-GFCCVEGCSA-N
XLogP1.74
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137106015) is 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is O=c1cc(C[C@H]2COCCN(Cc3cccc(F)c3F)C2)nc[nH]1.
What is the InChIKey of 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is AIUHDGYRUFIAOB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F2N3O2/c18-15-3-1-2-13(17(15)19)9-22-4-5-24-10-12(8-22)6-14-7-16(23)21-11-20-14/h1-3,7,11-12H,4-6,8-10H2,(H,20,21,23)/t12-/m1/s1.
What are the key properties of 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 335.35 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-4-[(2,3-difluorophenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137106015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).