4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one

C18H25N5O2 — CID 125005388

IUPAC4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
SMILESCc1cc(C[C@H]2COCCN(C(=O)CCCn3ccnc3)C2)ncn1
InChIInChI=1S/C18H25N5O2/c1-15-9-17(21-13-20-15)10-16-11-23(7-8-25-12-16)18(24)3-2-5-22-6-4-19-14-22/h4,6,9,13-14,16H,2-3,5,7-8,10-12H2,1H3/t16-/m1/s1
InChIKeyTYYFEABWMKTQQO-MRXNPFEDSA-N
MW343.43 g/mol
LogP1.48
Rot. Bonds6

About 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one

4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one (PubChem CID 125005388) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one.

Molecular Properties

Compound Name4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
PubChem CID125005388
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
SMILESCc1cc(C[C@H]2COCCN(C(=O)CCCn3ccnc3)C2)ncn1
InChIInChI=1S/C18H25N5O2/c1-15-9-17(21-13-20-15)10-16-11-23(7-8-25-12-16)18(24)3-2-5-22-6-4-19-14-22/h4,6,9,13-14,16H,2-3,5,7-8,10-12H2,1H3/t16-/m1/s1
InChIKeyTYYFEABWMKTQQO-MRXNPFEDSA-N
XLogP1.48
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137131703
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124990150
4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030359
4-imidazol-1-yl-1-[(2S)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]butan-1-one
CID 124954713
7-imidazol-1-yl-1-morpholin-4-ylheptan-1-one
CID 54259833
3-(1,5-dimethylpyrazol-4-yl)-1-[(6S)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124950564
4-imidazol-1-yl-1-[(2S)-2-pyrazin-2-ylmorpholin-4-yl]butan-1-one
CID 124944928
[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-oxazepan-4-yl]-pyridin-4-ylmethanone
CID 124943621

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
The IUPAC name of 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one (CID 125005388) is 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one.
What is the SMILES notation for 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
The canonical SMILES for 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one is Cc1cc(C[C@H]2COCCN(C(=O)CCCn3ccnc3)C2)ncn1.
What is the InChIKey of 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
The InChIKey is TYYFEABWMKTQQO-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-15-9-17(21-13-20-15)10-16-11-23(7-8-25-12-16)18(24)3-2-5-22-6-4-19-14-22/h4,6,9,13-14,16H,2-3,5,7-8,10-12H2,1H3/t16-/m1/s1.
What are the key properties of 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one?
4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one is sourced from PubChem (CID 125005388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).