ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate

C28H35FN2O3 — CID 144958145

IUPACethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate
SMILESCCOC(=O)CN(CCc1ccc(F)cc1)C1C2N(C)CC23Cc2ccc(OC)cc2[C@@]1(C)C3
InChIInChI=1S/C28H35FN2O3/c1-5-34-24(32)16-31(13-12-19-6-9-21(29)10-7-19)25-26-28(18-30(26)3)15-20-8-11-22(33-4)14-23(20)27(25,2)17-28/h6-11,14,25-26H,5,12-13,15-18H2,1-4H3/t25?,26?,27-,28?/m1/s1
InChIKeySSRWLJZBQZQLAP-BFVYBWTQSA-N
MW466.60 g/mol
LogP3.83
Rot. Bonds8

About ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate

ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate (PubChem CID 144958145) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate
PubChem CID144958145
Molecular FormulaC28H35FN2O3
Molecular Weight466.60 g/mol
Exact Mass466.26
IUPAC Nameethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate
SMILESCCOC(=O)CN(CCc1ccc(F)cc1)C1C2N(C)CC23Cc2ccc(OC)cc2[C@@]1(C)C3
InChIInChI=1S/C28H35FN2O3/c1-5-34-24(32)16-31(13-12-19-6-9-21(29)10-7-19)25-26-28(18-30(26)3)15-20-8-11-22(33-4)14-23(20)27(25,2)17-28/h6-11,14,25-26H,5,12-13,15-18H2,1-4H3/t25?,26?,27-,28?/m1/s1
InChIKeySSRWLJZBQZQLAP-BFVYBWTQSA-N
XLogP3.83
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate (CID 144958145) is ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate is CCOC(=O)CN(CCc1ccc(F)cc1)C1C2N(C)CC23Cc2ccc(OC)cc2[C@@]1(C)C3.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate?
The InChIKey is SSRWLJZBQZQLAP-BFVYBWTQSA-N. The full InChI is InChI=1S/C28H35FN2O3/c1-5-34-24(32)16-31(13-12-19-6-9-21(29)10-7-19)25-26-28(18-30(26)3)15-20-8-11-22(33-4)14-23(20)27(25,2)17-28/h6-11,14,25-26H,5,12-13,15-18H2,1-4H3/t25?,26?,27-,28?/m1/s1.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate?
ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate has a molecular weight of 466.60 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)ethyl-[(9R)-6-methoxy-9,12-dimethyl-12-azatetracyclo[7.4.1.01,11.03,8]tetradeca-3(8),4,6-trien-10-yl]amino]acetate is sourced from PubChem (CID 144958145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).