(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C16H20N4O3 — CID 126446370

IUPAC(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1cc(C2CC2)on1)N1CCCO[C@H](Cn2cccn2)C1
InChIInChI=1S/C16H20N4O3/c21-16(14-9-15(23-18-14)12-3-4-12)19-6-2-8-22-13(10-19)11-20-7-1-5-17-20/h1,5,7,9,12-13H,2-4,6,8,10-11H2/t13-/m0/s1
InChIKeyPZTAVDNZUVZKSQ-ZDUSSCGKSA-N
MW316.36 g/mol
LogP1.68
Rot. Bonds4

About (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 126446370) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID126446370
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1cc(C2CC2)on1)N1CCCO[C@H](Cn2cccn2)C1
InChIInChI=1S/C16H20N4O3/c21-16(14-9-15(23-18-14)12-3-4-12)19-6-2-8-22-13(10-19)11-20-7-1-5-17-20/h1,5,7,9,12-13H,2-4,6,8,10-11H2/t13-/m0/s1
InChIKeyPZTAVDNZUVZKSQ-ZDUSSCGKSA-N
XLogP1.68
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-cyclopropyl-1,2-oxazol-3-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81208217
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CID 97134757
[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 99982136
(3-aminophenyl)-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]methanone;dihydrochloride
CID 119881009
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
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4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
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(5-cyclopropyl-1,2-oxazol-3-yl)-(3-phenylazepan-1-yl)methanone
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(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
(5-cyclopropyl-1,2-oxazol-3-yl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 90505051
[1-(2-methoxyphenyl)pyrazol-4-yl]-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 97153764
1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one
CID 97268610
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126442055

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 126446370) is (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1cc(C2CC2)on1)N1CCCO[C@H](Cn2cccn2)C1.
What is the InChIKey of (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is PZTAVDNZUVZKSQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-16(14-9-15(23-18-14)12-3-4-12)19-6-2-8-22-13(10-19)11-20-7-1-5-17-20/h1,5,7,9,12-13H,2-4,6,8,10-11H2/t13-/m0/s1.
What are the key properties of (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 316.36 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 126446370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).