4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C16H22N6O3 — CID 137131703

IUPAC4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(CCCn1cncn1)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C16H22N6O3/c23-15-7-14(18-11-19-15)6-13-8-21(4-5-25-9-13)16(24)2-1-3-22-12-17-10-20-22/h7,10-13H,1-6,8-9H2,(H,18,19,23)/t13-/m1/s1
InChIKeyYSSRACZLASJYIW-CYBMUJFWSA-N
MW346.39 g/mol
LogP-0.14
Rot. Bonds6

About 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137131703) has the molecular formula C16H22N6O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID137131703
Molecular FormulaC16H22N6O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESO=C(CCCn1cncn1)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1
InChIInChI=1S/C16H22N6O3/c23-15-7-14(18-11-19-15)6-13-8-21(4-5-25-9-13)16(24)2-1-3-22-12-17-10-20-22/h7,10-13H,1-6,8-9H2,(H,18,19,23)/t13-/m1/s1
InChIKeyYSSRACZLASJYIW-CYBMUJFWSA-N
XLogP-0.14
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[2-[(2R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
CID 137106048
4-[[(6S)-4-(2-pyrazol-1-ylacetyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137090613
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-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137168521
4-[[4-(pyridine-4-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 136844179
4-imidazol-1-yl-1-[(6R)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]butan-1-one
CID 125005388
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137149661
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-ethylthiadiazole-5-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137030355
4-[[(6S)-4-pyrimidin-4-yl-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
CID 137037830
1-[(3R)-3-[(3-aminopyrazin-2-yl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 124980355

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137131703) is 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is O=C(CCCn1cncn1)N1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1.
What is the InChIKey of 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is YSSRACZLASJYIW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N6O3/c23-15-7-14(18-11-19-15)6-13-8-21(4-5-25-9-13)16(24)2-1-3-22-12-17-10-20-22/h7,10-13H,1-6,8-9H2,(H,18,19,23)/t13-/m1/s1.
What are the key properties of 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 346.39 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137131703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).