methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate

C23H25F2N3O3 — CID 134262392

IUPACmethyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1
InChIInChI=1S/C23H25F2N3O3/c1-22(2)14-7-8-23(22,18-12-28(9-10-31-18)21(29)30-3)20-13(14)11-17(26-27-20)19-15(24)5-4-6-16(19)25/h4-6,11,14,18H,7-10,12H2,1-3H3/t14-,18-,23-/m0/s1
InChIKeyNPTBDNSQEJSXNB-IGMHASDESA-N
MW429.47 g/mol
LogP4.04
Rot. Bonds2

About methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate

methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate (PubChem CID 134262392) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
PubChem CID134262392
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Namemethyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1
InChIInChI=1S/C23H25F2N3O3/c1-22(2)14-7-8-23(22,18-12-28(9-10-31-18)21(29)30-3)20-13(14)11-17(26-27-20)19-15(24)5-4-6-16(19)25/h4-6,11,14,18H,7-10,12H2,1-3H3/t14-,18-,23-/m0/s1
InChIKeyNPTBDNSQEJSXNB-IGMHASDESA-N
XLogP4.04
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate?
The IUPAC name of methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate (CID 134262392) is methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate is COC(=O)N1CCO[C@H]([C@@]23CC[C@@H](c4cc(-c5c(F)cccc5F)nnc42)C3(C)C)C1.
What is the InChIKey of methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate?
The InChIKey is NPTBDNSQEJSXNB-IGMHASDESA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-22(2)14-7-8-23(22,18-12-28(9-10-31-18)21(29)30-3)20-13(14)11-17(26-27-20)19-15(24)5-4-6-16(19)25/h4-6,11,14,18H,7-10,12H2,1-3H3/t14-,18-,23-/m0/s1.
What are the key properties of methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate?
methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate has a molecular weight of 429.47 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]morpholine-4-carboxylate is sourced from PubChem (CID 134262392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).