ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate

C30H38FN3O5 — CID 118897913

IUPACethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NOC3(C2)CN(Cc2cc(OCC)c(-c4ccc(F)cc4)c(OCC)c2)C3)CC1
InChIInChI=1S/C30H38FN3O5/c1-4-36-25-15-21(16-26(37-5-2)28(25)22-7-9-24(31)10-8-22)18-33-19-30(20-33)17-27(32-39-30)34-13-11-23(12-14-34)29(35)38-6-3/h7-10,15-16,23H,4-6,11-14,17-20H2,1-3H3
InChIKeyDJXVCJRYOUTZOE-UHFFFAOYSA-N
MW539.65 g/mol
LogP4.85
Rot. Bonds9

About ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate

ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate (PubChem CID 118897913) has the molecular formula C30H38FN3O5 and a molecular weight of 539.65 g/mol. Its IUPAC name is ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
PubChem CID118897913
Molecular FormulaC30H38FN3O5
Molecular Weight539.65 g/mol
Exact Mass539.28
IUPAC Nameethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NOC3(C2)CN(Cc2cc(OCC)c(-c4ccc(F)cc4)c(OCC)c2)C3)CC1
InChIInChI=1S/C30H38FN3O5/c1-4-36-25-15-21(16-26(37-5-2)28(25)22-7-9-24(31)10-8-22)18-33-19-30(20-33)17-27(32-39-30)34-13-11-23(12-14-34)29(35)38-6-3/h7-10,15-16,23H,4-6,11-14,17-20H2,1-3H3
InChIKeyDJXVCJRYOUTZOE-UHFFFAOYSA-N
XLogP4.85
TPSA72.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate (CID 118897913) is ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NOC3(C2)CN(Cc2cc(OCC)c(-c4ccc(F)cc4)c(OCC)c2)C3)CC1.
What is the InChIKey of ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
The InChIKey is DJXVCJRYOUTZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O5/c1-4-36-25-15-21(16-26(37-5-2)28(25)22-7-9-24(31)10-8-22)18-33-19-30(20-33)17-27(32-39-30)34-13-11-23(12-14-34)29(35)38-6-3/h7-10,15-16,23H,4-6,11-14,17-20H2,1-3H3.
What are the key properties of ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate?
ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate has a molecular weight of 539.65 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118897913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).