3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C18H30N4O2 — CID 99948365

IUPAC3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1ccn(CCC(=O)N2CCCO[C@@H](CN3CCCCC3)C2)n1
InChIInChI=1S/C18H30N4O2/c1-16-6-11-22(19-16)12-7-18(23)21-10-5-13-24-17(15-21)14-20-8-3-2-4-9-20/h6,11,17H,2-5,7-10,12-15H2,1H3/t17-/m0/s1
InChIKeyHPXWNUDUYDNFRD-KRWDZBQOSA-N
MW334.46 g/mol
LogP1.69
Rot. Bonds5

About 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 99948365) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID99948365
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1ccn(CCC(=O)N2CCCO[C@@H](CN3CCCCC3)C2)n1
InChIInChI=1S/C18H30N4O2/c1-16-6-11-22(19-16)12-7-18(23)21-10-5-13-24-17(15-21)14-20-8-3-2-4-9-20/h6,11,17H,2-5,7-10,12-15H2,1H3/t17-/m0/s1
InChIKeyHPXWNUDUYDNFRD-KRWDZBQOSA-N
XLogP1.69
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one with MolForge

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Related Compounds

1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 125178537
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 131929706
5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
CID 125435259
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99973661
(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124991942
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
1-[(2S)-2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 124945971
1-[2-(2,6-dimethylpyrimidin-4-yl)morpholin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110115964
1-[(5S,6S)-6-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110156409
3-(3-methylpyrazol-1-yl)-1-[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]propan-1-one
CID 124946669
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 99948365) is 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is Cc1ccn(CCC(=O)N2CCCO[C@@H](CN3CCCCC3)C2)n1.
What is the InChIKey of 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is HPXWNUDUYDNFRD-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-16-6-11-22(19-16)12-7-18(23)21-10-5-13-24-17(15-21)14-20-8-3-2-4-9-20/h6,11,17H,2-5,7-10,12-15H2,1H3/t17-/m0/s1.
What are the key properties of 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 99948365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).