[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C20H22F2N4O — CID 56870322

IUPAC[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)n[nH]1
InChIInChI=1S/C20H22F2N4O/c1-11-9-16(24-23-11)20(27)26-10-14(13-3-2-4-15(21)17(13)22)19-18(26)12-5-7-25(19)8-6-12/h2-4,9,12,14,18-19H,5-8,10H2,1H3,(H,23,24)/t14-,18+,19+/m0/s1
InChIKeyKLCBHIRHABDDPE-GDIGMMSISA-N
MW372.42 g/mol
LogP2.70
Rot. Bonds2

About [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 56870322) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID56870322
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)n[nH]1
InChIInChI=1S/C20H22F2N4O/c1-11-9-16(24-23-11)20(27)26-10-14(13-3-2-4-15(21)17(13)22)19-18(26)12-5-7-25(19)8-6-12/h2-4,9,12,14,18-19H,5-8,10H2,1H3,(H,23,24)/t14-,18+,19+/m0/s1
InChIKeyKLCBHIRHABDDPE-GDIGMMSISA-N
XLogP2.70
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methylpyrazin-2-yl)methanone
CID 56878999
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 72914255
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 56895678
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56911646
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-3-yl)methanone
CID 72890983
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72872631
(2,4-difluorophenyl)-[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133130810
[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(furan-3-yl)methanone
CID 133129490
1-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-hydroxyethanone
CID 56868794
2-amino-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154892369
[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-ethyl-1,3-oxazol-4-yl)methanone
CID 72934065
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methoxyfuran-2-yl)methanone
CID 72863014

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 56870322) is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)n[nH]1.
What is the InChIKey of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is KLCBHIRHABDDPE-GDIGMMSISA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-11-9-16(24-23-11)20(27)26-10-14(13-3-2-4-15(21)17(13)22)19-18(26)12-5-7-25(19)8-6-12/h2-4,9,12,14,18-19H,5-8,10H2,1H3,(H,23,24)/t14-,18+,19+/m0/s1.
What are the key properties of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 372.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 56870322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).