ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate

C23H23F2N3O3 — CID 24957000

IUPACethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc(-c2nn(-c3ccc(F)cc3F)c3c2[C@@H]2CC[C@@H]3C2)o1
InChIInChI=1S/C23H23F2N3O3/c1-4-30-22(29)23(2,3)17-11-26-21(31-17)19-18-12-5-6-13(9-12)20(18)28(27-19)16-8-7-14(24)10-15(16)25/h7-8,10-13H,4-6,9H2,1-3H3/t12-,13-/m1/s1
InChIKeyFTQLTQLPUDHQHR-CHWSQXEVSA-N
MW427.45 g/mol
LogP5.01
Rot. Bonds5

About ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate

ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate (PubChem CID 24957000) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate
PubChem CID24957000
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Nameethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cnc(-c2nn(-c3ccc(F)cc3F)c3c2[C@@H]2CC[C@@H]3C2)o1
InChIInChI=1S/C23H23F2N3O3/c1-4-30-22(29)23(2,3)17-11-26-21(31-17)19-18-12-5-6-13(9-12)20(18)28(27-19)16-8-7-14(24)10-15(16)25/h7-8,10-13H,4-6,9H2,1-3H3/t12-,13-/m1/s1
InChIKeyFTQLTQLPUDHQHR-CHWSQXEVSA-N
XLogP5.01
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate (CID 24957000) is ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)c1cnc(-c2nn(-c3ccc(F)cc3F)c3c2[C@@H]2CC[C@@H]3C2)o1.
What is the InChIKey of ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate?
The InChIKey is FTQLTQLPUDHQHR-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-4-30-22(29)23(2,3)17-11-26-21(31-17)19-18-12-5-6-13(9-12)20(18)28(27-19)16-8-7-14(24)10-15(16)25/h7-8,10-13H,4-6,9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate?
ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate has a molecular weight of 427.45 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(1R,7R)-3-(2,4-difluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-5-yl]-1,3-oxazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 24957000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).