3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone

C18H21N3O3 — CID 95272362

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H](n2cccn2)C1
InChIInChI=1S/C18H21N3O3/c22-18(14-5-6-16-17(12-14)24-11-3-10-23-16)20-8-1-4-15(13-20)21-9-2-7-19-21/h2,5-7,9,12,15H,1,3-4,8,10-11,13H2/t15-/m0/s1
InChIKeyPMOBMUGCBBIAGA-HNNXBMFYSA-N
MW327.38 g/mol
LogP2.52
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone (PubChem CID 95272362) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
PubChem CID95272362
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H](n2cccn2)C1
InChIInChI=1S/C18H21N3O3/c22-18(14-5-6-16-17(12-14)24-11-3-10-23-16)20-8-1-4-15(13-20)21-9-2-7-19-21/h2,5-7,9,12,15H,1,3-4,8,10-11,13H2/t15-/m0/s1
InChIKeyPMOBMUGCBBIAGA-HNNXBMFYSA-N
XLogP2.52
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95158590
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312405
(4-aminophenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110474500
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-pyrazol-1-ylpyrrolidin-1-yl)methanone
CID 139004691
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-hydroxypiperidin-1-yl)methanone
CID 43393312
5-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 95282709
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95282730
(4-methylsulfonylphenyl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158589
(5-bromofuran-3-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95281714
[(3R)-3-pyrazol-1-ylpiperidin-1-yl]-thiophen-3-ylmethanone
CID 95383030
[4-(pyrazol-1-ylmethyl)phenyl]-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95277241

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone (CID 95272362) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H](n2cccn2)C1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
The InChIKey is PMOBMUGCBBIAGA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(14-5-6-16-17(12-14)24-11-3-10-23-16)20-8-1-4-15(13-20)21-9-2-7-19-21/h2,5-7,9,12,15H,1,3-4,8,10-11,13H2/t15-/m0/s1.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 95272362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).