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

C18H23F2N3O — CID 56905043

IUPAC(2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCCNC(=O)N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C18H23F2N3O/c1-2-21-18(24)23-10-13(12-4-3-5-14(19)15(12)20)17-16(23)11-6-8-22(17)9-7-11/h3-5,11,13,16-17H,2,6-10H2,1H3,(H,21,24)/t13-,16-,17-/m1/s1
InChIKeyYCUJPJXHZBIKPN-KBRIMQKVSA-N
MW335.40 g/mol
LogP2.56
Rot. Bonds2

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

(2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (PubChem CID 56905043) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.

Molecular Properties

Compound Name(2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
PubChem CID56905043
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
SMILESCCNC(=O)N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C18H23F2N3O/c1-2-21-18(24)23-10-13(12-4-3-5-14(19)15(12)20)17-16(23)11-6-8-22(17)9-7-11/h3-5,11,13,16-17H,2,6-10H2,1H3,(H,21,24)/t13-,16-,17-/m1/s1
InChIKeyYCUJPJXHZBIKPN-KBRIMQKVSA-N
XLogP2.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The IUPAC name of (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide (CID 56905043) is (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide.
What is the SMILES notation for (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The canonical SMILES for (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is CCNC(=O)N1C[C@H](c2cccc(F)c2F)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
The InChIKey is YCUJPJXHZBIKPN-KBRIMQKVSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-2-21-18(24)23-10-13(12-4-3-5-14(19)15(12)20)17-16(23)11-6-8-22(17)9-7-11/h3-5,11,13,16-17H,2,6-10H2,1H3,(H,21,24)/t13-,16-,17-/m1/s1.
What are the key properties of (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide?
(2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-3-(2,3-difluorophenyl)-N-ethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide is sourced from PubChem (CID 56905043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).