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

C19H28FN3O2 — CID 129422482

IUPAC1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea
SMILESCN(CCNC(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-19(2)16(15-8-11-25-17(15)19)22-18(24)21-9-10-23(3)12-13-4-6-14(20)7-5-13/h4-7,15-17H,8-12H2,1-3H3,(H2,21,22,24)/t15-,16-,17-/m1/s1
InChIKeyLBAMNFSHJDMGPV-BRWVUGGUSA-N
MW349.45 g/mol
LogP2.37
Rot. Bonds6

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

1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea (PubChem CID 129422482) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea.

Molecular Properties

Compound Name1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea
PubChem CID129422482
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea
SMILESCN(CCNC(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C19H28FN3O2/c1-19(2)16(15-8-11-25-17(15)19)22-18(24)21-9-10-23(3)12-13-4-6-14(20)7-5-13/h4-7,15-17H,8-12H2,1-3H3,(H2,21,22,24)/t15-,16-,17-/m1/s1
InChIKeyLBAMNFSHJDMGPV-BRWVUGGUSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]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
1-[(4-Fluorophenyl)methyl]-3-[(oxolan-3-YL)methyl]-3-propylurea
CID 91905737
2-cyclobutyl-N-(4-fluorobenzyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 91922221
3-[Cyclopentyl-(2-fluorophenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 71921363
1-(1-Benzyl-4-methylpyrrolidin-3-yl)-3-(2,6-dimethyloxan-4-yl)urea
CID 75508106
N-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-4-ethoxypiperidine-1-carboxamide
CID 95573108
N-[(2S)-2-[benzyl(methyl)amino]propyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 97980175
2-[(3-ethoxyspiro[3.4]octan-1-yl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 121566813
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(3-methoxycyclobutyl)methyl]urea
CID 138010617
N-[(4-fluorophenyl)methyl]-4-[(3S)-oxolan-3-yl]-1,4-diazepane-1-carboxamide
CID 164630780
1-[(1R,5S,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-(2-phenylethyl)urea
CID 164641236
1-benzyl-1-cyclohexyl-3-[(4S)-oxepan-4-yl]urea
CID 164642460

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea?
The IUPAC name of 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea (CID 129422482) is 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea.
What is the SMILES notation for 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea?
The canonical SMILES for 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea is CN(CCNC(=O)N[C@@H]1[C@H]2CCO[C@H]2C1(C)C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea?
The InChIKey is LBAMNFSHJDMGPV-BRWVUGGUSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-19(2)16(15-8-11-25-17(15)19)22-18(24)21-9-10-23(3)12-13-4-6-14(20)7-5-13/h4-7,15-17H,8-12H2,1-3H3,(H2,21,22,24)/t15-,16-,17-/m1/s1.
What are the key properties of 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea?
1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea has a molecular weight of 349.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]urea is sourced from PubChem (CID 129422482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).