propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

C19H25FN2O2 — CID 56889450

IUPACpropyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
SMILESCCCOC(=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H25FN2O2/c1-2-11-24-19(23)22-12-16(13-3-5-15(20)6-4-13)18-17(22)14-7-9-21(18)10-8-14/h3-6,14,16-18H,2,7-12H2,1H3/t16-,17+,18+/m0/s1
InChIKeyBGZQFHHZKKUNSJ-RCCFBDPRSA-N
MW332.42 g/mol
LogP3.23
Rot. Bonds3

About propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate (PubChem CID 56889450) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate.

Molecular Properties

Compound Namepropyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
PubChem CID56889450
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Namepropyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
SMILESCCCOC(=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H25FN2O2/c1-2-11-24-19(23)22-12-16(13-3-5-15(20)6-4-13)18-17(22)14-7-9-21(18)10-8-14/h3-6,14,16-18H,2,7-12H2,1H3/t16-,17+,18+/m0/s1
InChIKeyBGZQFHHZKKUNSJ-RCCFBDPRSA-N
XLogP3.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate with MolForge

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Related Compounds

ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
ethyl (2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72927334
(2S,3S,6S)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133119621
N-[3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 72899930
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-hydroxycyclohexyl)methanone
CID 56906481
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56897075
(2S,3S,6S)-3-(4-fluorophenyl)-N-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133139255
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
1-[5-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]pyrazolidin-3-yl]ethanone
CID 133117810
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133124247
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 56896820
3-ethoxy-1-[(2R,3S,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56899340

Frequently Asked Questions

What is the IUPAC name of propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
The IUPAC name of propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate (CID 56889450) is propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate.
What is the SMILES notation for propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
The canonical SMILES for propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate is CCCOC(=O)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
The InChIKey is BGZQFHHZKKUNSJ-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-2-11-24-19(23)22-12-16(13-3-5-15(20)6-4-13)18-17(22)14-7-9-21(18)10-8-14/h3-6,14,16-18H,2,7-12H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate?
propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate is sourced from PubChem (CID 56889450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).