(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane

C16H22N4O — CID 124953603

IUPAC(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESCn1cncc1CN1CCOC[C@@H](Cc2cccnc2)C1
InChIInChI=1S/C16H22N4O/c1-19-13-18-9-16(19)11-20-5-6-21-12-15(10-20)7-14-3-2-4-17-8-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t15-/m0/s1
InChIKeyDWHWNPIVEMAUER-HNNXBMFYSA-N
MW286.38 g/mol
LogP1.51
Rot. Bonds4

About (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane

(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane (PubChem CID 124953603) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
PubChem CID124953603
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
SMILESCn1cncc1CN1CCOC[C@@H](Cc2cccnc2)C1
InChIInChI=1S/C16H22N4O/c1-19-13-18-9-16(19)11-20-5-6-21-12-15(10-20)7-14-3-2-4-17-8-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t15-/m0/s1
InChIKeyDWHWNPIVEMAUER-HNNXBMFYSA-N
XLogP1.51
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-6-(1H-indazol-5-ylmethyl)-4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepane
CID 125019193
(6R)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 125001970
4-[(3-methylimidazol-4-yl)methyl]-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepane
CID 110111228
N,N-dimethyl-5-[[4-[(3-methylimidazol-4-yl)methyl]-1,4-oxazepan-6-yl]methyl]pyrazin-2-amine
CID 110272077
(4aS,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 155877501
4-(4,6-dimethylpyrimidin-2-yl)-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 102604287
(2R)-4-[(3-methylimidazol-4-yl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 99933209
(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane
CID 124968385
pyrazin-2-yl-[6-(pyridin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 102604258
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124992430
4-(2-phenylethyl)-6-(pyrimidin-2-ylmethyl)-1,4-oxazepane
CID 127252378

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane (CID 124953603) is (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane is Cn1cncc1CN1CCOC[C@@H](Cc2cccnc2)C1.
What is the InChIKey of (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
The InChIKey is DWHWNPIVEMAUER-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-19-13-18-9-16(19)11-20-5-6-21-12-15(10-20)7-14-3-2-4-17-8-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3/t15-/m0/s1.
What are the key properties of (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane?
(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane has a molecular weight of 286.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 124953603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).