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

C20H25N3O3 — CID 35810279

IUPACazepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCCCC2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H25N3O3/c1-22-14-16(20(24)23-9-4-2-3-5-10-23)19(21-22)15-7-8-17-18(13-15)26-12-6-11-25-17/h7-8,13-14H,2-6,9-12H2,1H3
InChIKeyMNABPVVUYNSLRE-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.26
Rot. Bonds2

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

azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone (PubChem CID 35810279) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
PubChem CID35810279
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameazepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone
SMILESCn1cc(C(=O)N2CCCCCC2)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C20H25N3O3/c1-22-14-16(20(24)23-9-4-2-3-5-10-23)19(21-22)15-7-8-17-18(13-15)26-12-6-11-25-17/h7-8,13-14H,2-6,9-12H2,1H3
InChIKeyMNABPVVUYNSLRE-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone (CID 35810279) is azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone is Cn1cc(C(=O)N2CCCCCC2)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone?
The InChIKey is MNABPVVUYNSLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-22-14-16(20(24)23-9-4-2-3-5-10-23)19(21-22)15-7-8-17-18(13-15)26-12-6-11-25-17/h7-8,13-14H,2-6,9-12H2,1H3.
What are the key properties of azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone?
azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 35810279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).