1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

C22H33FN4O2 — CID 74505705

IUPAC1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOCC1CCCN1CC1CN2CCC1CC2CNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H33FN4O2/c1-29-15-20-6-3-8-26(20)13-17-14-27-9-7-16(17)10-21(27)12-24-22(28)25-19-5-2-4-18(23)11-19/h2,4-5,11,16-17,20-21H,3,6-10,12-15H2,1H3,(H2,24,25,28)
InChIKeyMFAMKOPKRDIIKY-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.77
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea

1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 74505705) has the molecular formula C22H33FN4O2 and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID74505705
Molecular FormulaC22H33FN4O2
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC Name1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCOCC1CCCN1CC1CN2CCC1CC2CNC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H33FN4O2/c1-29-15-20-6-3-8-26(20)13-17-14-27-9-7-16(17)10-21(27)12-24-22(28)25-19-5-2-4-18(23)11-19/h2,4-5,11,16-17,20-21H,3,6-10,12-15H2,1H3,(H2,24,25,28)
InChIKeyMFAMKOPKRDIIKY-UHFFFAOYSA-N
XLogP2.77
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-cyanophenyl)-3-[[(2R,4S,5S)-5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163123148
1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-thiophen-3-ylurea
CID 74736407
N-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40779906
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777171
1-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 74505708
1-(3-cyanophenyl)-3-[[5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 74736340
4-methoxy-N-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 74736140
4-methoxy-N-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 40779920
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
1-[[(2R,4S,5S)-5-[(4-methylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-phenylurea
CID 25389380
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 74505705) is 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is COCC1CCCN1CC1CN2CCC1CC2CNC(=O)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is MFAMKOPKRDIIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4O2/c1-29-15-20-6-3-8-26(20)13-17-14-27-9-7-16(17)10-21(27)12-24-22(28)25-19-5-2-4-18(23)11-19/h2,4-5,11,16-17,20-21H,3,6-10,12-15H2,1H3,(H2,24,25,28).
What are the key properties of 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 404.53 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[5-[[2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 74505705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).