N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide

C24H27F2N3O3 — CID 134324582

IUPACN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)C1(O)COC1
InChIInChI=1S/C24H27F2N3O3/c1-4-29(21(30)24(31)12-32-13-24)11-23-9-8-15(22(23,2)3)14-10-18(27-28-20(14)23)19-16(25)6-5-7-17(19)26/h5-7,10,15,31H,4,8-9,11-13H2,1-3H3/t15-,23-/m0/s1
InChIKeyZVVWIZQVPJILKS-WNSKOXEYSA-N
MW443.49 g/mol
LogP3.19
Rot. Bonds5

About N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide

N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide (PubChem CID 134324582) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide
PubChem CID134324582
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC NameN-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide
SMILESCCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)C1(O)COC1
InChIInChI=1S/C24H27F2N3O3/c1-4-29(21(30)24(31)12-32-13-24)11-23-9-8-15(22(23,2)3)14-10-18(27-28-20(14)23)19-16(25)6-5-7-17(19)26/h5-7,10,15,31H,4,8-9,11-13H2,1-3H3/t15-,23-/m0/s1
InChIKeyZVVWIZQVPJILKS-WNSKOXEYSA-N
XLogP3.19
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide?
The IUPAC name of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide (CID 134324582) is N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide.
What is the SMILES notation for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide?
The canonical SMILES for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide is CCN(C[C@@]12CC[C@@H](c3cc(-c4c(F)cccc4F)nnc31)C2(C)C)C(=O)C1(O)COC1.
What is the InChIKey of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide?
The InChIKey is ZVVWIZQVPJILKS-WNSKOXEYSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-4-29(21(30)24(31)12-32-13-24)11-23-9-8-15(22(23,2)3)14-10-18(27-28-20(14)23)19-16(25)6-5-7-17(19)26/h5-7,10,15,31H,4,8-9,11-13H2,1-3H3/t15-,23-/m0/s1.
What are the key properties of N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide?
N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide has a molecular weight of 443.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]methyl]-N-ethyl-3-hydroxyoxetane-3-carboxamide is sourced from PubChem (CID 134324582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).