(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

C18H30N4O3 — CID 96577528

IUPAC(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCCO[C@@H](CN3CCOCC3)C2)n(C)n1
InChIInChI=1S/C18H30N4O3/c1-14(2)16-11-17(20(3)19-16)18(23)22-5-4-8-25-15(13-22)12-21-6-9-24-10-7-21/h11,14-15H,4-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyKRLDLSZYJRXWKS-HNNXBMFYSA-N
MW350.46 g/mol
LogP1.11
Rot. Bonds4

About (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone

(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 96577528) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID96577528
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCCO[C@@H](CN3CCOCC3)C2)n(C)n1
InChIInChI=1S/C18H30N4O3/c1-14(2)16-11-17(20(3)19-16)18(23)22-5-4-8-25-15(13-22)12-21-6-9-24-10-7-21/h11,14-15H,4-10,12-13H2,1-3H3/t15-/m0/s1
InChIKeyKRLDLSZYJRXWKS-HNNXBMFYSA-N
XLogP1.11
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577527
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
1-methyl-N-(2-morpholin-4-ylethyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 70761922
[1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 70751403
(2S)-N-(4-chloro-2,6-dimethylphenyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 97434875
[(3R)-1-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 125161347
[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
CID 97329931
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 125175679
(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 72888830

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 96577528) is (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is CC(C)c1cc(C(=O)N2CCCO[C@@H](CN3CCOCC3)C2)n(C)n1.
What is the InChIKey of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is KRLDLSZYJRXWKS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-14(2)16-11-17(20(3)19-16)18(23)22-5-4-8-25-15(13-22)12-21-6-9-24-10-7-21/h11,14-15H,4-10,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 350.46 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 96577528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).