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

C20H22F2N4O — CID 72848311

IUPAC[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H22F2N4O/c1-24-17(2-5-23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-3-6-25(19)7-4-12/h2,5,8-10,12,16,18-19H,3-4,6-7,11H2,1H3/t16-,18-,19-/m1/s1
InChIKeyNDGIOZVQVXECQH-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]-(2-methylpyrazol-3-yl)methanone

[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 72848311) 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]-(2-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]-(2-methylpyrazol-3-yl)methanone
PubChem CID72848311
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]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C20H22F2N4O/c1-24-17(2-5-23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-3-6-25(19)7-4-12/h2,5,8-10,12,16,18-19H,3-4,6-7,11H2,1H3/t16-,18-,19-/m1/s1
InChIKeyNDGIOZVQVXECQH-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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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]-(2-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]-(2-methylpyrazol-3-yl)methanone (CID 72848311) is [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-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]-(2-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]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@H](c2cc(F)cc(F)c2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of [(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is NDGIOZVQVXECQH-BHIYHBOVSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-24-17(2-5-23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-3-6-25(19)7-4-12/h2,5,8-10,12,16,18-19H,3-4,6-7,11H2,1H3/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]-(2-methylpyrazol-3-yl)methanone?
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-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]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 72848311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).