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

C20H24F2N2O — CID 56860995

IUPAC[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)CC1
InChIInChI=1S/C20H24F2N2O/c1-20(7-8-20)19(25)24-11-14(13-3-2-4-15(21)16(13)22)18-17(24)12-5-9-23(18)10-6-12/h2-4,12,14,17-18H,5-11H2,1H3/t14-,17+,18+/m0/s1
InChIKeyNPSIJOOYIREHJA-BMGDILEWSA-N
MW346.42 g/mol
LogP3.15
Rot. Bonds2

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

[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone (PubChem CID 56860995) has the molecular formula C20H24F2N2O and a molecular weight of 346.42 g/mol. Its IUPAC name is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone
PubChem CID56860995
Molecular FormulaC20H24F2N2O
Molecular Weight346.42 g/mol
Exact Mass346.19
IUPAC Name[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone
SMILESCC1(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)CC1
InChIInChI=1S/C20H24F2N2O/c1-20(7-8-20)19(25)24-11-14(13-3-2-4-15(21)16(13)22)18-17(24)12-5-9-23(18)10-6-12/h2-4,12,14,17-18H,5-11H2,1H3/t14-,17+,18+/m0/s1
InChIKeyNPSIJOOYIREHJA-BMGDILEWSA-N
XLogP3.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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]-(1-methylcyclopropyl)methanone?
The IUPAC name of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone (CID 56860995) is [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)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]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone is CC1(C(=O)N2C[C@@H](c3cccc(F)c3F)[C@@H]3[C@H]2C2CCN3CC2)CC1.
What is the InChIKey of [(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is NPSIJOOYIREHJA-BMGDILEWSA-N. The full InChI is InChI=1S/C20H24F2N2O/c1-20(7-8-20)19(25)24-11-14(13-3-2-4-15(21)16(13)22)18-17(24)12-5-9-23(18)10-6-12/h2-4,12,14,17-18H,5-11H2,1H3/t14-,17+,18+/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]-(1-methylcyclopropyl)methanone?
[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 346.42 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 56860995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).