1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea

C18H17BrF2N2O3 — CID 55817222

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrF2N2O3/c1-10(7-11-13(20)3-2-4-14(11)21)22-18(24)23-15-9-17-16(8-12(15)19)25-5-6-26-17/h2-4,8-10H,5-7H2,1H3,(H2,22,23,24)
InChIKeyBSLVSHNPHXQKQS-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.25
Rot. Bonds4

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea (PubChem CID 55817222) has the molecular formula C18H17BrF2N2O3 and a molecular weight of 427.25 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea
PubChem CID55817222
Molecular FormulaC18H17BrF2N2O3
Molecular Weight427.25 g/mol
Exact Mass426.04
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C18H17BrF2N2O3/c1-10(7-11-13(20)3-2-4-14(11)21)22-18(24)23-15-9-17-16(8-12(15)19)25-5-6-26-17/h2-4,8-10H,5-7H2,1H3,(H2,22,23,24)
InChIKeyBSLVSHNPHXQKQS-UHFFFAOYSA-N
XLogP4.25
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-pentan-2-ylurea
CID 47132810
1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
N-[3-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]-2-methylpropanamide
CID 55819647
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
CID 43702346
2-bromo-N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylpropanamide
CID 114328026
(2R)-2-amino-N-[1-(2,6-difluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012346
1-(2,6-difluorophenyl)-3-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 91813585
(2R)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentanamide
CID 104902736
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-diphenylacetamide
CID 2567069
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea (CID 55817222) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea is CC(Cc1c(F)cccc1F)NC(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea?
The InChIKey is BSLVSHNPHXQKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF2N2O3/c1-10(7-11-13(20)3-2-4-14(11)21)22-18(24)23-15-9-17-16(8-12(15)19)25-5-6-26-17/h2-4,8-10H,5-7H2,1H3,(H2,22,23,24).
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea has a molecular weight of 427.25 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2,6-difluorophenyl)propan-2-yl]urea is sourced from PubChem (CID 55817222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).