(2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

C19H25F2N3O — CID 72845011

IUPAC(2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCCCNC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H25F2N3O/c1-2-8-22-19(25)24-11-14(13-4-3-5-15(20)16(13)21)18-17(24)12-6-9-23(18)10-7-12/h3-5,12,14,17-18H,2,6-11H2,1H3,(H,22,25)/t14-,17+,18+/m0/s1
InChIKeyLITOTHBXJYDKOY-BMGDILEWSA-N
MW349.43 g/mol
LogP2.95
Rot. Bonds3

About (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

(2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (PubChem CID 72845011) has the molecular formula C19H25F2N3O and a molecular weight of 349.43 g/mol. Its IUPAC name is (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.

Molecular Properties

Compound Name(2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
PubChem CID72845011
Molecular FormulaC19H25F2N3O
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCCCNC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C19H25F2N3O/c1-2-8-22-19(25)24-11-14(13-4-3-5-15(20)16(13)21)18-17(24)12-6-9-23(18)10-7-12/h3-5,12,14,17-18H,2,6-11H2,1H3,(H,22,25)/t14-,17+,18+/m0/s1
InChIKeyLITOTHBXJYDKOY-BMGDILEWSA-N
XLogP2.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The IUPAC name of (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (CID 72845011) is (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.
What is the SMILES notation for (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The canonical SMILES for (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is CCCNC(=O)N1C[C@@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The InChIKey is LITOTHBXJYDKOY-BMGDILEWSA-N. The full InChI is InChI=1S/C19H25F2N3O/c1-2-8-22-19(25)24-11-14(13-4-3-5-15(20)16(13)21)18-17(24)12-6-9-23(18)10-7-12/h3-5,12,14,17-18H,2,6-11H2,1H3,(H,22,25)/t14-,17+,18+/m0/s1.
What are the key properties of (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
(2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-3-(2,3-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is sourced from PubChem (CID 72845011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).