2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone

C19H22FN3O2 — CID 124947573

IUPAC2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCc1cc(C[C@@H]2COCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C19H22FN3O2/c1-14-8-18(22-13-21-14)9-16-11-23(6-7-25-12-16)19(24)10-15-2-4-17(20)5-3-15/h2-5,8,13,16H,6-7,9-12H2,1H3/t16-/m0/s1
InChIKeyCGOQFFUFFSIFBG-INIZCTEOSA-N
MW343.40 g/mol
LogP2.18
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone

2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone (PubChem CID 124947573) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
PubChem CID124947573
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
SMILESCc1cc(C[C@@H]2COCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C19H22FN3O2/c1-14-8-18(22-13-21-14)9-16-11-23(6-7-25-12-16)19(24)10-15-2-4-17(20)5-3-15/h2-5,8,13,16H,6-7,9-12H2,1H3/t16-/m0/s1
InChIKeyCGOQFFUFFSIFBG-INIZCTEOSA-N
XLogP2.18
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 124973481
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124990150
1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-phenoxypropan-1-one
CID 124974870
1-[6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 110115319
1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]-3-thiophen-2-ylpropan-1-one
CID 124947144
1-[(6S)-6-[(5-methylpyrazin-2-yl)methyl]-1,4-oxazepan-4-yl]-2-phenylethanone
CID 95848064
4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
CID 125005388
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 95815440
2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 125017854
2-(4-fluorophenoxy)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 125003199
4-[[(6R)-4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137168521
4-[[4-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136793077

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone (CID 124947573) is 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone is Cc1cc(C[C@@H]2COCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
The InChIKey is CGOQFFUFFSIFBG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-14-8-18(22-13-21-14)9-16-11-23(6-7-25-12-16)19(24)10-15-2-4-17(20)5-3-15/h2-5,8,13,16H,6-7,9-12H2,1H3/t16-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone?
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone has a molecular weight of 343.40 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 124947573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).