1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea

C17H24FN3O4 — CID 25314656

IUPAC1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C17H24FN3O4/c1-3-21(4-2)14-15(22)13(12-9-24-16(14)25-12)20-17(23)19-11-7-5-10(18)6-8-11/h5-8,12-16,22H,3-4,9H2,1-2H3,(H2,19,20,23)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyIEMCAONAKXHMEG-DGXTUMSLSA-N
MW353.39 g/mol
LogP1.14
Rot. Bonds5

About 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea

1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 25314656) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
PubChem CID25314656
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
SMILESCCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H]1O
InChIInChI=1S/C17H24FN3O4/c1-3-21(4-2)14-15(22)13(12-9-24-16(14)25-12)20-17(23)19-11-7-5-10(18)6-8-11/h5-8,12-16,22H,3-4,9H2,1-2H3,(H2,19,20,23)/t12-,13-,14-,15+,16-/m1/s1
InChIKeyIEMCAONAKXHMEG-DGXTUMSLSA-N
XLogP1.14
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25317485
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 28960312
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 45360554
N-[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(phenylcarbamothioyl)amino]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 24776265
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314288
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314434
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 25314512
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314733
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314933
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314942
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25317488
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25317493

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea (CID 25314656) is 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is CCN(CC)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H]1O.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is IEMCAONAKXHMEG-DGXTUMSLSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-3-21(4-2)14-15(22)13(12-9-24-16(14)25-12)20-17(23)19-11-7-5-10(18)6-8-11/h5-8,12-16,22H,3-4,9H2,1-2H3,(H2,19,20,23)/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea?
1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 353.39 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-4-(diethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 25314656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).