[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone

C20H25N3O3 — CID 43012605

IUPAC[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C20H25N3O3/c1-14-5-3-8-23(12-14)20(24)16-13-22(2)21-19(16)15-6-7-17-18(11-15)26-10-4-9-25-17/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3
InChIKeyFNFKDJZATKZZRE-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.12
Rot. Bonds2

About [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 43012605) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID43012605
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C20H25N3O3/c1-14-5-3-8-23(12-14)20(24)16-13-22(2)21-19(16)15-6-7-17-18(11-15)26-10-4-9-25-17/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3
InChIKeyFNFKDJZATKZZRE-UHFFFAOYSA-N
XLogP3.12
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 43046940
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
CID 35810279
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46651776
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27048956
[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 110336870
[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 18135831
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
(2-amino-2-oxo-1-phenylethyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carboxylate
CID 42932150
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-hydroxy-2-pyridin-4-ylethyl)-1-methylpyrazole-4-carboxamide
CID 71911696
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[(1-phenylcyclopropyl)methyl]pyrazole-4-carboxamide
CID 30377887
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 46527258

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 43012605) is [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is FNFKDJZATKZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-5-3-8-23(12-14)20(24)16-13-22(2)21-19(16)15-6-7-17-18(11-15)26-10-4-9-25-17/h6-7,11,13-14H,3-5,8-10,12H2,1-2H3.
What are the key properties of [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone?
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 355.44 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 43012605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).