(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

C15H24N4O2 — CID 118791140

IUPAC(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCn1cncc1C(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C15H24N4O2/c1-17-12-16-9-14(17)15(20)19-7-4-8-21-13(11-19)10-18-5-2-3-6-18/h9,12-13H,2-8,10-11H2,1H3
InChIKeyLUDFVBZXQQETBZ-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.75
Rot. Bonds3

About (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone

(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 118791140) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID118791140
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCn1cncc1C(=O)N1CCCOC(CN2CCCC2)C1
InChIInChI=1S/C15H24N4O2/c1-17-12-16-9-14(17)15(20)19-7-4-8-21-13(11-19)10-18-5-2-3-6-18/h9,12-13H,2-8,10-11H2,1H3
InChIKeyLUDFVBZXQQETBZ-UHFFFAOYSA-N
XLogP0.75
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(hydroxymethyl)morpholin-4-yl]-(3-methylimidazol-4-yl)methanone
CID 103511375
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99945320
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
(3-methylimidazol-4-yl)-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 119035642
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577528
(1-methyl-3-propan-2-ylpyrazol-5-yl)-[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 96577527
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
CID 131640062
[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
CID 97402814
(1,7-dimethylindol-2-yl)-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 72888830
(3-bromopiperidin-1-yl)-(3-methylimidazol-4-yl)methanone
CID 103512083
[3-(aminomethyl)piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510238

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 118791140) is (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cn1cncc1C(=O)N1CCCOC(CN2CCCC2)C1.
What is the InChIKey of (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is LUDFVBZXQQETBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-17-12-16-9-14(17)15(20)19-7-4-8-21-13(11-19)10-18-5-2-3-6-18/h9,12-13H,2-8,10-11H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 292.38 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 118791140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).