[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

C21H25N3O2 — CID 97277467

IUPAC[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@H]1CCOc2ccccc2C1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C21H25N3O2/c25-21(18-8-14-26-20-7-2-1-5-17(20)15-18)24-12-10-23(11-13-24)16-19-6-3-4-9-22-19/h1-7,9,18H,8,10-16H2/t18-/m0/s1
InChIKeyGHTZVMWDKZVGBG-SFHVURJKSA-N
MW351.45 g/mol
LogP2.37
Rot. Bonds3

About [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (PubChem CID 97277467) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
PubChem CID97277467
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
SMILESO=C([C@H]1CCOc2ccccc2C1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C21H25N3O2/c25-21(18-8-14-26-20-7-2-1-5-17(20)15-18)24-12-10-23(11-13-24)16-19-6-3-4-9-22-19/h1-7,9,18H,8,10-16H2/t18-/m0/s1
InChIKeyGHTZVMWDKZVGBG-SFHVURJKSA-N
XLogP2.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone with MolForge

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Related Compounds

[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]-[4-(1H-1,2,4-triazol-5-ylmethyl)piperazin-1-yl]methanone
CID 125156626
[4-(furan-2-ylmethyl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97284491
(3-pyridin-2-ylazetidin-1-yl)-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72939982
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
[1-(oxan-4-yl)piperidin-4-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 118771316
(1,1-dioxo-1,4-thiazinan-4-yl)-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97455552
[4-(1H-pyrazol-5-yl)piperidin-1-yl]-(2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanone
CID 72862171
(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94474525
3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 51262959
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279754
[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97279755

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The IUPAC name of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone (CID 97277467) is [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone.
What is the SMILES notation for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The canonical SMILES for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is O=C([C@H]1CCOc2ccccc2C1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
The InChIKey is GHTZVMWDKZVGBG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21(18-8-14-26-20-7-2-1-5-17(20)15-18)24-12-10-23(11-13-24)16-19-6-3-4-9-22-19/h1-7,9,18H,8,10-16H2/t18-/m0/s1.
What are the key properties of [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone?
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone has a molecular weight of 351.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethyl)piperazin-1-yl]-[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone is sourced from PubChem (CID 97277467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).