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

C15H24N4O2 — CID 99945320

IUPAC(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCn1ccnc1C(=O)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C15H24N4O2/c1-17-9-5-16-14(17)15(20)19-8-4-10-21-13(12-19)11-18-6-2-3-7-18/h5,9,13H,2-4,6-8,10-12H2,1H3/t13-/m0/s1
InChIKeyTVJKJJUGZUNCAN-ZDUSSCGKSA-N
MW292.38 g/mol
LogP0.75
Rot. Bonds3

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

(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 99945320) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID99945320
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name(1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCn1ccnc1C(=O)N1CCCO[C@@H](CN2CCCC2)C1
InChIInChI=1S/C15H24N4O2/c1-17-9-5-16-14(17)15(20)19-8-4-10-21-13(12-19)11-18-6-2-3-7-18/h5,9,13H,2-4,6-8,10-12H2,1H3/t13-/m0/s1
InChIKeyTVJKJJUGZUNCAN-ZDUSSCGKSA-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

(3-methylimidazol-4-yl)-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118791140
azepan-1-yl-(1-methylimidazol-2-yl)methanone
CID 78994199
[2-[(4-chlorophenyl)methyl]morpholin-4-yl]-(1-methylimidazol-2-yl)methanone
CID 102604353
[(2R)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 125159352
(5-methyl-1,2-oxazol-4-yl)-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99975719
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 118786264
1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 99995760
[2-(1-aminoethyl)morpholin-4-yl]-(1-methylimidazol-2-yl)methanone
CID 113284997
6-methyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyridin-2-one
CID 99946860
(3-pyridin-2-yl-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125178364
(1-methylimidazol-2-yl)-(3-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110096423
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 99945320) is (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cn1ccnc1C(=O)N1CCCO[C@@H](CN2CCCC2)C1.
What is the InChIKey of (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is TVJKJJUGZUNCAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-17-9-5-16-14(17)15(20)19-8-4-10-21-13(12-19)11-18-6-2-3-7-18/h5,9,13H,2-4,6-8,10-12H2,1H3/t13-/m0/s1.
What are the key properties of (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone?
(1-methylimidazol-2-yl)-[(2S)-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 (1-methylimidazol-2-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 99945320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).