[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C20H24N4O4 — CID 137334243

IUPAC[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCN(Cc2nnc(C3CC3)o2)CC1
InChIInChI=1S/C20H24N4O4/c25-20(15-4-5-16-17(12-15)27-11-10-26-16)24-7-1-6-23(8-9-24)13-18-21-22-19(28-18)14-2-3-14/h4-5,12,14H,1-3,6-11,13H2
InChIKeyPGIIMLVIFPPMNU-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.07
Rot. Bonds4

About [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 137334243) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID137334243
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1CCCN(Cc2nnc(C3CC3)o2)CC1
InChIInChI=1S/C20H24N4O4/c25-20(15-4-5-16-17(12-15)27-11-10-26-16)24-7-1-6-23(8-9-24)13-18-21-22-19(28-18)14-2-3-14/h4-5,12,14H,1-3,6-11,13H2
InChIKeyPGIIMLVIFPPMNU-UHFFFAOYSA-N
XLogP2.07
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone with MolForge

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Related Compounds

[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 47524815
1,3-benzodioxol-5-yl-[4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 110395906
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559
[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 47521649
cyclopropyl-[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methanone
CID 171993029
cyclobutyl-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809302
N-cyclopentyl-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813382
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperazin-1-yl]acetonitrile
CID 63337216
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555

Frequently Asked Questions

What is the IUPAC name of [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 137334243) is [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is O=C(c1ccc2c(c1)OCCO2)N1CCCN(Cc2nnc(C3CC3)o2)CC1.
What is the InChIKey of [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is PGIIMLVIFPPMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c25-20(15-4-5-16-17(12-15)27-11-10-26-16)24-7-1-6-23(8-9-24)13-18-21-22-19(28-18)14-2-3-14/h4-5,12,14H,1-3,6-11,13H2.
What are the key properties of [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 384.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 137334243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).