1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea

C19H23FN2O3 — CID 23582105

IUPAC1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea
SMILESO=C(Nc1cc(F)cc2c1OCOC2)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23FN2O3/c20-15-6-14-8-24-9-25-18(14)16(7-15)21-19(23)22-17-12-2-10-1-11(4-12)5-13(17)3-10/h6-7,10-13,17H,1-5,8-9H2,(H2,21,22,23)
InChIKeyPAGAKYJAWQYGKV-UHFFFAOYSA-N
MW346.40 g/mol
LogP3.64
Rot. Bonds2

About 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea

1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea (PubChem CID 23582105) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea
PubChem CID23582105
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea
SMILESO=C(Nc1cc(F)cc2c1OCOC2)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H23FN2O3/c20-15-6-14-8-24-9-25-18(14)16(7-15)21-19(23)22-17-12-2-10-1-11(4-12)5-13(17)3-10/h6-7,10-13,17H,1-5,8-9H2,(H2,21,22,23)
InChIKeyPAGAKYJAWQYGKV-UHFFFAOYSA-N
XLogP3.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluoro-N-methyl-4H-1,3-benzodioxin-8-amine;hydrochloride
CID 67416939
1-(6-fluoro-4H-1,3-benzodioxin-8-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 11537043
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098
4-[4-chloro-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 59987432
(6-fluoro-4H-1,3-benzodioxin-8-yl)methanol
CID 2779909
N-cyclopropyl-2-[4-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]acetamide
CID 34901048
1-(2-adamantyl)-3-(1H-1,2,4-triazol-5-yl)urea
CID 23582287
(7S,11bR)-N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
CID 92761730
N-(6-fluoro-4H-1,3-benzodioxin-8-yl)-7-methyl-4-oxo-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinoline-2-carboxamide
CID 46103775
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975222
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxolane-3-carboxamide
CID 86850812
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea?
The IUPAC name of 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea (CID 23582105) is 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea.
What is the SMILES notation for 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea?
The canonical SMILES for 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea is O=C(Nc1cc(F)cc2c1OCOC2)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea?
The InChIKey is PAGAKYJAWQYGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3/c20-15-6-14-8-24-9-25-18(14)16(7-15)21-19(23)22-17-12-2-10-1-11(4-12)5-13(17)3-10/h6-7,10-13,17H,1-5,8-9H2,(H2,21,22,23).
What are the key properties of 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea?
1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea has a molecular weight of 346.40 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(6-fluoro-4H-1,3-benzodioxin-8-yl)urea is sourced from PubChem (CID 23582105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).