4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C17H23N5O3 — CID 137030359

IUPAC4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(CCCn1cccn1)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C17H23N5O3/c23-16-10-15(18-13-19-16)9-14-11-21(7-8-25-12-14)17(24)3-1-5-22-6-2-4-20-22/h2,4,6,10,13-14H,1,3,5,7-9,11-12H2,(H,18,19,23)/t14-/m1/s1
InChIKeyFSOCXVLSZNDXPR-CQSZACIVSA-N
MW345.40 g/mol
LogP0.46
Rot. Bonds6

About 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137030359) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID137030359
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(CCCn1cccn1)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C17H23N5O3/c23-16-10-15(18-13-19-16)9-14-11-21(7-8-25-12-14)17(24)3-1-5-22-6-2-4-20-22/h2,4,6,10,13-14H,1,3,5,7-9,11-12H2,(H,18,19,23)/t14-/m1/s1
InChIKeyFSOCXVLSZNDXPR-CQSZACIVSA-N
XLogP0.46
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090613
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137131703
4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepane-6-carboxylic acid
CID 138808050
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137149661
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
4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
CID 125005388
4-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030355
4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137032303
4-[2-[(2R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
CID 137106048
4-[[(6S)-4-[(4-hydroxyoxan-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137166609

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137030359) is 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is O=C(CCCn1cccn1)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is FSOCXVLSZNDXPR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23N5O3/c23-16-10-15(18-13-19-16)9-14-11-21(7-8-25-12-14)17(24)3-1-5-22-6-2-4-20-22/h2,4,6,10,13-14H,1,3,5,7-9,11-12H2,(H,18,19,23)/t14-/m1/s1.
What are the key properties of 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 345.40 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137030359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).