[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone

C20H22F2N4O — CID 72932008

IUPAC[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C20H22F2N4O/c1-24-5-4-17(23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-2-6-25(19)7-3-12/h4-5,8-10,12,16,18-19H,2-3,6-7,11H2,1H3/t16-,18-,19-/m1/s1
InChIKeyTWZIVPRVJJHQDJ-BHIYHBOVSA-N
MW372.42 g/mol
LogP2.40
Rot. Bonds2

About [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone

[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 72932008) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID72932008
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCn1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)n1
InChIInChI=1S/C20H22F2N4O/c1-24-5-4-17(23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-2-6-25(19)7-3-12/h4-5,8-10,12,16,18-19H,2-3,6-7,11H2,1H3/t16-,18-,19-/m1/s1
InChIKeyTWZIVPRVJJHQDJ-BHIYHBOVSA-N
XLogP2.40
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
CID 56889830
[(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
[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,2-oxazol-3-yl)methanone
CID 56898320
[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 56895944
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125
(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56888209
[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 133114082
6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
CID 72887757
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
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,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]butan-1-one
CID 56897075

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone (CID 72932008) is [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone is Cn1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)n1.
What is the InChIKey of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is TWZIVPRVJJHQDJ-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-24-5-4-17(23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-2-6-25(19)7-3-12/h4-5,8-10,12,16,18-19H,2-3,6-7,11H2,1H3/t16-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone?
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 372.42 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 72932008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).