4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C15H19N5O3 — CID 137090613

IUPAC4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(Cn1cccn1)N1CCOC[C@@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C15H19N5O3/c21-14-7-13(16-11-17-14)6-12-8-19(4-5-23-10-12)15(22)9-20-3-1-2-18-20/h1-3,7,11-12H,4-6,8-10H2,(H,16,17,21)/t12-/m0/s1
InChIKeySBPQOALGKZANSV-LBPRGKRZSA-N
MW317.35 g/mol
LogP-0.32
Rot. Bonds4

About 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137090613) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID137090613
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(Cn1cccn1)N1CCOC[C@@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C15H19N5O3/c21-14-7-13(16-11-17-14)6-12-8-19(4-5-23-10-12)15(22)9-20-3-1-2-18-20/h1-3,7,11-12H,4-6,8-10H2,(H,16,17,21)/t12-/m0/s1
InChIKeySBPQOALGKZANSV-LBPRGKRZSA-N
XLogP-0.32
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[[(6R)-4-(4-pyrazol-1-ylbutanoyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030359
4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
4-[[(6R)-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137032303
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137131703
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-[[(6R)-4-(4-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030355
4-[[(6S)-4-[(4-hydroxyoxan-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137166609
4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137037830
4-[[(6R)-4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090576
4-[[4-[(4-methylphenyl)methyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844174

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137090613) is 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is O=C(Cn1cccn1)N1CCOC[C@@H](Cc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is SBPQOALGKZANSV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N5O3/c21-14-7-13(16-11-17-14)6-12-8-19(4-5-23-10-12)15(22)9-20-3-1-2-18-20/h1-3,7,11-12H,4-6,8-10H2,(H,16,17,21)/t12-/m0/s1.
What are the key properties of 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 317.35 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137090613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).