1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea

C17H20N4O4 — CID 86962595

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea
SMILESCc1nc(C2(NC(=O)Nc3ccc4c(c3)OCCCO4)CCC2)no1
InChIInChI=1S/C17H20N4O4/c1-11-18-15(21-25-11)17(6-2-7-17)20-16(22)19-12-4-5-13-14(10-12)24-9-3-8-23-13/h4-5,10H,2-3,6-9H2,1H3,(H2,19,20,22)
InChIKeyIKYDPXGQBIUKGK-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.74
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea (PubChem CID 86962595) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea
PubChem CID86962595
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea
SMILESCc1nc(C2(NC(=O)Nc3ccc4c(c3)OCCCO4)CCC2)no1
InChIInChI=1S/C17H20N4O4/c1-11-18-15(21-25-11)17(6-2-7-17)20-16(22)19-12-4-5-13-14(10-12)24-9-3-8-23-13/h4-5,10H,2-3,6-9H2,1H3,(H2,19,20,22)
InChIKeyIKYDPXGQBIUKGK-UHFFFAOYSA-N
XLogP2.74
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 126775055
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 86982746
1-(3,4-difluorophenyl)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]urea
CID 113216084
methyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)carbamate
CID 47132568
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-3-(4-fluorophenyl)urea
CID 113216021
ethyl N-[3-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]carbamoyl]phenyl]carbamate
CID 51112701
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methoxyphenyl)cyclopropyl]urea
CID 113215721
1-[(5-fluoro-1-benzothiophen-2-yl)methyl]-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea
CID 126780744
4-iodo-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]benzamide
CID 55622264
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-4-oxobutanamide
CID 56583039
1-cyano-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentane-1-carboxamide
CID 37352833
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea (CID 86962595) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea is Cc1nc(C2(NC(=O)Nc3ccc4c(c3)OCCCO4)CCC2)no1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea?
The InChIKey is IKYDPXGQBIUKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11-18-15(21-25-11)17(6-2-7-17)20-16(22)19-12-4-5-13-14(10-12)24-9-3-8-23-13/h4-5,10H,2-3,6-9H2,1H3,(H2,19,20,22).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea has a molecular weight of 344.37 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]urea is sourced from PubChem (CID 86962595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).