2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C21H20F2N4O2 — CID 67282213

IUPAC2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C21H20F2N4O2/c1-26-20(28)11-18(16-7-8-24-12-17(16)23)25-21(26)27-9-2-10-29-19(13-27)14-3-5-15(22)6-4-14/h3-8,11-12,19H,2,9-10,13H2,1H3/t19-/m0/s1
InChIKeyWQCZBSIITOUEKE-IBGZPJMESA-N
MW398.41 g/mol
LogP3.09
Rot. Bonds3

About 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 67282213) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID67282213
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C21H20F2N4O2/c1-26-20(28)11-18(16-7-8-24-12-17(16)23)25-21(26)27-9-2-10-29-19(13-27)14-3-5-15(22)6-4-14/h3-8,11-12,19H,2,9-10,13H2,1H3/t19-/m0/s1
InChIKeyWQCZBSIITOUEKE-IBGZPJMESA-N
XLogP3.09
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one with MolForge

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Related Compounds

CID 56589672
CID 56589672
2-[2-(4-Fluorophenyl)morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 10133485
2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 11176034
2-[(2-Hydroxy-2-phenylethyl)amino]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22595645
2-[(2S)-2-(2-fluorophenyl)morpholin-4-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 57798887
2-(2-Butylmorpholin-4-yl)-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869881
6-(2-chloro-4-pyridinyl)-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-methylpyrimidin-4-one
CID 57877690
2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57877765
6-(3-chloro-4-pyridinyl)-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-3-methylpyrimidin-4-one
CID 57877786
2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-6-(3-methoxy-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57877807
2-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 59793923
3-Methyl-2-(2-phenylmorpholin-4-yl)-6-pyridin-4-ylpyrimidin-4-one
CID 60001863

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 67282213) is 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cn1c(N2CCCO[C@H](c3ccc(F)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is WQCZBSIITOUEKE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-26-20(28)11-18(16-7-8-24-12-17(16)23)25-21(26)27-9-2-10-29-19(13-27)14-3-5-15(22)6-4-14/h3-8,11-12,19H,2,9-10,13H2,1H3/t19-/m0/s1.
What are the key properties of 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 398.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(4-fluorophenyl)-1,4-oxazepan-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 67282213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).