1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C20H28F2N4O2 — CID 162812528

IUPAC1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCOCC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H28F2N4O2/c21-16-1-2-19(18(22)10-16)24-20(27)23-11-17-9-14-3-4-26(17)13-15(14)12-25-5-7-28-8-6-25/h1-2,10,14-15,17H,3-9,11-13H2,(H2,23,24,27)/t14-,15+,17+/m1/s1
InChIKeyOMBWYWYISNHSHM-VYDXJSESSA-N
MW394.47 g/mol
LogP2.13
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 162812528) has the molecular formula C20H28F2N4O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID162812528
Molecular FormulaC20H28F2N4O2
Molecular Weight394.47 g/mol
Exact Mass394.22
IUPAC Name1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCOCC1)Nc1ccc(F)cc1F
InChIInChI=1S/C20H28F2N4O2/c21-16-1-2-19(18(22)10-16)24-20(27)23-11-17-9-14-3-4-26(17)13-15(14)12-25-5-7-28-8-6-25/h1-2,10,14-15,17H,3-9,11-13H2,(H2,23,24,27)/t14-,15+,17+/m1/s1
InChIKeyOMBWYWYISNHSHM-VYDXJSESSA-N
XLogP2.13
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-3-(oxan-4-ylmethyl)urea
CID 108912997
4-(dimethylamino)-N-[[(2R,4S,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 28991031
1-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 40780172
1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-(2,4-difluorophenyl)urea
CID 124922617
1-(4-acetylphenyl)-3-[[(2S,4R,5S)-5-(piperidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 162945188
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
N-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 40777233
1-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 74736389
1-(3-methylsulfanylphenyl)-3-[[(2S,4R,5S)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163039921
1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74505705
1-(2,4-difluorophenyl)-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94503931
1-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(3-cyanophenyl)urea
CID 74736357

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 162812528) is 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCOCC1)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is OMBWYWYISNHSHM-VYDXJSESSA-N. The full InChI is InChI=1S/C20H28F2N4O2/c21-16-1-2-19(18(22)10-16)24-20(27)23-11-17-9-14-3-4-26(17)13-15(14)12-25-5-7-28-8-6-25/h1-2,10,14-15,17H,3-9,11-13H2,(H2,23,24,27)/t14-,15+,17+/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 394.47 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[[(2S,4R,5S)-5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 162812528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).