4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

C17H23N5O3 — CID 137149661

IUPAC4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCCCn1ccc(C(=O)N2CCOC[C@@H](Cc3cc(=O)[nH]cn3)C2)n1
InChIInChI=1S/C17H23N5O3/c1-2-4-22-5-3-15(20-22)17(24)21-6-7-25-11-13(10-21)8-14-9-16(23)19-12-18-14/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3,(H,18,19,23)/t13-/m0/s1
InChIKeyWHXOMOSGZXGKSM-ZDUSSCGKSA-N
MW345.40 g/mol
LogP0.71
Rot. Bonds5

About 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one

4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (PubChem CID 137149661) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
PubChem CID137149661
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one
SMILESCCCn1ccc(C(=O)N2CCOC[C@@H](Cc3cc(=O)[nH]cn3)C2)n1
InChIInChI=1S/C17H23N5O3/c1-2-4-22-5-3-15(20-22)17(24)21-6-7-25-11-13(10-21)8-14-9-16(23)19-12-18-14/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3,(H,18,19,23)/t13-/m0/s1
InChIKeyWHXOMOSGZXGKSM-ZDUSSCGKSA-N
XLogP0.71
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one (CID 137149661) is 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is CCCn1ccc(C(=O)N2CCOC[C@@H](Cc3cc(=O)[nH]cn3)C2)n1.
What is the InChIKey of 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
The InChIKey is WHXOMOSGZXGKSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-2-4-22-5-3-15(20-22)17(24)21-6-7-25-11-13(10-21)8-14-9-16(23)19-12-18-14/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3,(H,18,19,23)/t13-/m0/s1.
What are the key properties of 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one?
4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one has a molecular weight of 345.40 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-4-(1-propylpyrazole-3-carbonyl)-1,4-oxazepan-6-yl]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137149661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).