1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

C16H19N3O4 — CID 95132957

IUPAC1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)no1
InChIInChI=1S/C16H19N3O4/c1-10-8-15(19-23-10)18-16(20)17-11(2)12-4-5-13-14(9-12)22-7-3-6-21-13/h4-5,8-9,11H,3,6-7H2,1-2H3,(H2,17,18,19,20)/t11-/m1/s1
InChIKeyRALNBZDANNYVFN-LLVKDONJSA-N
MW317.35 g/mol
LogP3.03
Rot. Bonds3

About 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea

1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 95132957) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID95132957
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCc1cc(NC(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)no1
InChIInChI=1S/C16H19N3O4/c1-10-8-15(19-23-10)18-16(20)17-11(2)12-4-5-13-14(9-12)22-7-3-6-21-13/h4-5,8-9,11H,3,6-7H2,1-2H3,(H2,17,18,19,20)/t11-/m1/s1
InChIKeyRALNBZDANNYVFN-LLVKDONJSA-N
XLogP3.03
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(1,3-thiazol-2-yl)urea
CID 94024703
1-[1-(4-methoxyphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 108812106
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenyl)urea
CID 17182096
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94016916
1-[(1R)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94031272
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[1-(4-propan-2-ylphenyl)ethyl]urea
CID 55473711
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 51944913
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 91781696
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24534310
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 39496191
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methylphenyl)ethyl]urea
CID 87008854

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea (CID 95132957) is 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is Cc1cc(NC(=O)N[C@H](C)c2ccc3c(c2)OCCCO3)no1.
What is the InChIKey of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is RALNBZDANNYVFN-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-10-8-15(19-23-10)18-16(20)17-11(2)12-4-5-13-14(9-12)22-7-3-6-21-13/h4-5,8-9,11H,3,6-7H2,1-2H3,(H2,17,18,19,20)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea?
1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 317.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 95132957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).