[2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea

C18H22F2N4O2 — CID 133138691

IUPAC[2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
SMILESNC(=O)NCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H22F2N4O2/c19-12-5-11(6-13(20)7-12)14-9-24(15(25)8-22-18(21)26)16-10-1-3-23(4-2-10)17(14)16/h5-7,10,14,16-17H,1-4,8-9H2,(H3,21,22,26)/t14-,16+,17+/m1/s1
InChIKeyBEBOZYFPJYKROQ-PVAVHDDUSA-N
MW364.40 g/mol
LogP1.02
Rot. Bonds3

About [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea

[2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea (PubChem CID 133138691) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea.

Molecular Properties

Compound Name[2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
PubChem CID133138691
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name[2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
SMILESNC(=O)NCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C18H22F2N4O2/c19-12-5-11(6-13(20)7-12)14-9-24(15(25)8-22-18(21)26)16-10-1-3-23(4-2-10)17(14)16/h5-7,10,14,16-17H,1-4,8-9H2,(H3,21,22,26)/t14-,16+,17+/m1/s1
InChIKeyBEBOZYFPJYKROQ-PVAVHDDUSA-N
XLogP1.02
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
CID 56892722
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154893071
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56888672
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56897075
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one;dihydrochloride
CID 154892863
1-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-ethoxypropan-1-one
CID 133120893
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(2-methoxyethoxy)ethanone
CID 72856757
1-[2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]pyrrolidin-2-one
CID 72856832
2-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 72900922
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 72916792

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea?
The IUPAC name of [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea (CID 133138691) is [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea.
What is the SMILES notation for [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea?
The canonical SMILES for [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea is NC(=O)NCC(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea?
The InChIKey is BEBOZYFPJYKROQ-PVAVHDDUSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c19-12-5-11(6-13(20)7-12)14-9-24(15(25)8-22-18(21)26)16-10-1-3-23(4-2-10)17(14)16/h5-7,10,14,16-17H,1-4,8-9H2,(H3,21,22,26)/t14-,16+,17+/m1/s1.
What are the key properties of [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea?
[2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea has a molecular weight of 364.40 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea is sourced from PubChem (CID 133138691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).