1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea

C17H24FN3O2 — CID 91772525

IUPAC1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)[C@@H]1[C@@H](NC(=O)NCCc2ccccc2F)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H24FN3O2/c1-21(2)15-14(12-8-10-23-16(12)15)20-17(22)19-9-7-11-5-3-4-6-13(11)18/h3-6,12,14-16H,7-10H2,1-2H3,(H2,19,20,22)/t12-,14+,15-,16-/m1/s1
InChIKeyULTGLQJBLJMTBC-SLBVQIDZSA-N
MW321.40 g/mol
LogP1.38
Rot. Bonds5

About 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea

1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea (PubChem CID 91772525) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea
PubChem CID91772525
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea
SMILESCN(C)[C@@H]1[C@@H](NC(=O)NCCc2ccccc2F)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H24FN3O2/c1-21(2)15-14(12-8-10-23-16(12)15)20-17(22)19-9-7-11-5-3-4-6-13(11)18/h3-6,12,14-16H,7-10H2,1-2H3,(H2,19,20,22)/t12-,14+,15-,16-/m1/s1
InChIKeyULTGLQJBLJMTBC-SLBVQIDZSA-N
XLogP1.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea with MolForge

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Related Compounds

N~1~-[rac-7-(dimethylamino)-2-oxabicyclo[3.2.0]hept-6-yl]-N~2~-(4-fluorobenzyl)-N~2~-methylglycinamide
CID 91766943
N-[rac-(1R,5S,6R,7R)-7-benzyl-2-oxabicyclo[3.2.0]hept-6-yl]morpholine-4-carboxamide
CID 91769280
1-Cycloheptyl-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-1-methylurea
CID 71889391
1-[2-[Benzyl(methyl)amino]propyl]-3-(oxolan-2-ylmethyl)urea
CID 72137066
1-[2-(2-Fluorophenyl)cyclopropyl]-3-(oxolan-2-ylmethyl)urea
CID 72145203
1-[2-(3,4-Difluorophenyl)propyl]-3-(2-methyloxolan-3-yl)urea
CID 84595336
N-[1-(2,3-difluorophenyl)ethyl]-3-(oxolan-2-yl)morpholine-4-carboxamide
CID 128390716
1-(7,7-Dimethyl-6-oxaspiro[3.4]octan-2-yl)-3-[3-(3-fluorophenyl)cyclobutyl]urea
CID 138018905
1-[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-phenylethyl)urea
CID 164641236
4-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 16348403
1-[1-(4-Fluorophenyl)ethyl]-3-(oxolan-2-ylmethyl)urea
CID 17182391
1-[(1S)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 33656483

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea?
The IUPAC name of 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea (CID 91772525) is 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea.
What is the SMILES notation for 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea?
The canonical SMILES for 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea is CN(C)[C@@H]1[C@@H](NC(=O)NCCc2ccccc2F)[C@H]2CCO[C@H]21.
What is the InChIKey of 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea?
The InChIKey is ULTGLQJBLJMTBC-SLBVQIDZSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-21(2)15-14(12-8-10-23-16(12)15)20-17(22)19-9-7-11-5-3-4-6-13(11)18/h3-6,12,14-16H,7-10H2,1-2H3,(H2,19,20,22)/t12-,14+,15-,16-/m1/s1.
What are the key properties of 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea?
1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea has a molecular weight of 321.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-(2-fluorophenyl)ethyl]urea is sourced from PubChem (CID 91772525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).