1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

C19H24F2N2O — CID 56897075

IUPAC1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H24F2N2O/c1-2-3-17(24)23-11-16(13-8-14(20)10-15(21)9-13)19-18(23)12-4-6-22(19)7-5-12/h8-10,12,16,18-19H,2-7,11H2,1H3/t16-,18+,19+/m0/s1
InChIKeyZBWOGERWVOSBDE-QXAKKESOSA-N
MW334.41 g/mol
LogP3.15
Rot. Bonds3

About 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one (PubChem CID 56897075) has the molecular formula C19H24F2N2O and a molecular weight of 334.41 g/mol. Its IUPAC name is 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
PubChem CID56897075
Molecular FormulaC19H24F2N2O
Molecular Weight334.41 g/mol
Exact Mass334.19
IUPAC Name1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
SMILESCCCC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H24F2N2O/c1-2-3-17(24)23-11-16(13-8-14(20)10-15(21)9-13)19-18(23)12-4-6-22(19)7-5-12/h8-10,12,16,18-19H,2-7,11H2,1H3/t16-,18+,19+/m0/s1
InChIKeyZBWOGERWVOSBDE-QXAKKESOSA-N
XLogP3.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one with MolForge

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Related Compounds

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
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
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
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
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;dihydrochloride
CID 154892863
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-[(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
[2-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
CID 133138691
[2-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]urea
CID 56892722
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one?
The IUPAC name of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one (CID 56897075) is 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one.
What is the SMILES notation for 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one?
The canonical SMILES for 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one is CCCC(=O)N1C[C@@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one?
The InChIKey is ZBWOGERWVOSBDE-QXAKKESOSA-N. The full InChI is InChI=1S/C19H24F2N2O/c1-2-3-17(24)23-11-16(13-8-14(20)10-15(21)9-13)19-18(23)12-4-6-22(19)7-5-12/h8-10,12,16,18-19H,2-7,11H2,1H3/t16-,18+,19+/m0/s1.
What are the key properties of 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one?
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one has a molecular weight of 334.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one is sourced from PubChem (CID 56897075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).