1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

C17H22F2N2O2 — CID 95776113

IUPAC1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N2O2/c1-9(10-4-5-12(18)13(19)8-10)20-16(22)21-14-11-6-7-23-15(11)17(14,2)3/h4-5,8-9,11,14-15H,6-7H2,1-3H3,(H2,20,21,22)/t9-,11-,14+,15-/m0/s1
InChIKeyPCTOKOFXSAXPGV-NDMCHQMPSA-N
MW324.37 g/mol
LogP3.14
Rot. Bonds3

About 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea

1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (PubChem CID 95776113) has the molecular formula C17H22F2N2O2 and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
PubChem CID95776113
Molecular FormulaC17H22F2N2O2
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea
SMILESC[C@H](NC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C17H22F2N2O2/c1-9(10-4-5-12(18)13(19)8-10)20-16(22)21-14-11-6-7-23-15(11)17(14,2)3/h4-5,8-9,11,14-15H,6-7H2,1-3H3,(H2,20,21,22)/t9-,11-,14+,15-/m0/s1
InChIKeyPCTOKOFXSAXPGV-NDMCHQMPSA-N
XLogP3.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[Cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 71921363
N-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-4-ethoxypiperidine-1-carboxamide
CID 95573108
N-[(2-fluorophenyl)methyl]spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-amine
CID 132283112
1-[1-(2,4-Difluorophenyl)propyl]-3-(2-oxabicyclo[4.2.0]octan-7-yl)urea
CID 136534436
1-[2-(3,4-Difluorophenyl)-2-methylcyclopropyl]-3-[(2,2-dimethyloxolan-3-yl)methyl]urea
CID 136552543
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxycyclobutyl)methyl]urea
CID 138010617
1-[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-phenylethyl)urea
CID 164641236
1-benzyl-3-[(1S,3R)-3-(butoxymethyl)-2-fluorocyclobutyl]urea
CID 71031051
1-[3-Ethoxy-1-[3-(trifluoromethyl)phenyl]propyl]-3-spiro[3.3]heptan-2-ylurea
CID 166520226
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
1-[(1R)-1-(4-fluorophenyl)ethyl]-1-methyl-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 33656488

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The IUPAC name of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea (CID 95776113) is 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The canonical SMILES for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is C[C@H](NC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
The InChIKey is PCTOKOFXSAXPGV-NDMCHQMPSA-N. The full InChI is InChI=1S/C17H22F2N2O2/c1-9(10-4-5-12(18)13(19)8-10)20-16(22)21-14-11-6-7-23-15(11)17(14,2)3/h4-5,8-9,11,14-15H,6-7H2,1-3H3,(H2,20,21,22)/t9-,11-,14+,15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea?
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea has a molecular weight of 324.37 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]urea is sourced from PubChem (CID 95776113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).