1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea

C16H18ClN3O4 — CID 71885669

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
SMILESCc1noc(C)c1CNC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H18ClN3O4/c1-9-11(10(2)24-20-9)8-18-16(21)19-13-7-15-14(6-12(13)17)22-4-3-5-23-15/h6-7H,3-5,8H2,1-2H3,(H2,18,19,21)
InChIKeyQJFVSDJTYLFSAR-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.43
Rot. Bonds3

About 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea (PubChem CID 71885669) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
PubChem CID71885669
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
SMILESCc1noc(C)c1CNC(=O)Nc1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C16H18ClN3O4/c1-9-11(10(2)24-20-9)8-18-16(21)19-13-7-15-14(6-12(13)17)22-4-3-5-23-15/h6-7H,3-5,8H2,1-2H3,(H2,18,19,21)
InChIKeyQJFVSDJTYLFSAR-UHFFFAOYSA-N
XLogP3.43
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 30797850
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
CID 55460555
1-[2-chloro-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
CID 75456057
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 30797857
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78829081
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 29169894
1-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434434
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetamide
CID 55735552
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]propanamide
CID 79238382
1-cyclopropyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
CID 47850579
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1S)-1-(3,5-dimethylphenyl)ethyl]urea
CID 95615935
1-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]cyclobutane-1-carboxamide
CID 81168317

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea (CID 71885669) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea is Cc1noc(C)c1CNC(=O)Nc1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
The InChIKey is QJFVSDJTYLFSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-9-11(10(2)24-20-9)8-18-16(21)19-13-7-15-14(6-12(13)17)22-4-3-5-23-15/h6-7H,3-5,8H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea has a molecular weight of 351.79 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea is sourced from PubChem (CID 71885669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).