ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

C23H26FN3O5 — CID 5307123

IUPACethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(F)cc3)C4C2=O)CC1
InChIInChI=1S/C23H26FN3O5/c1-2-31-22(30)26-11-8-16(9-12-26)27-13-23-10-7-17(32-23)18(19(23)21(27)29)20(28)25-15-5-3-14(24)4-6-15/h3-7,10,16-19H,2,8-9,11-13H2,1H3,(H,25,28)
InChIKeyIGXFJCQPBHLTNL-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.17
Rot. Bonds4

About ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (PubChem CID 5307123) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
PubChem CID5307123
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Nameethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(F)cc3)C4C2=O)CC1
InChIInChI=1S/C23H26FN3O5/c1-2-31-22(30)26-11-8-16(9-12-26)27-13-23-10-7-17(32-23)18(19(23)21(27)29)20(28)25-15-5-3-14(24)4-6-15/h3-7,10,16-19H,2,8-9,11-13H2,1H3,(H,25,28)
InChIKeyIGXFJCQPBHLTNL-UHFFFAOYSA-N
XLogP2.17
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (CID 5307123) is ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(F)cc3)C4C2=O)CC1.
What is the InChIKey of ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
The InChIKey is IGXFJCQPBHLTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-2-31-22(30)26-11-8-16(9-12-26)27-13-23-10-7-17(32-23)18(19(23)21(27)29)20(28)25-15-5-3-14(24)4-6-15/h3-7,10,16-19H,2,8-9,11-13H2,1H3,(H,25,28).
What are the key properties of ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate has a molecular weight of 443.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(4-fluorophenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5307123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).