N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide

C17H22FN3O3 — CID 155912981

IUPACN-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide
SMILESO=C(CN1C[C@H]2COC[C@@H](C1)C(=O)N2)NCCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O3/c18-14-3-1-12(2-4-14)5-6-19-16(22)9-21-7-13-10-24-11-15(8-21)20-17(13)23/h1-4,13,15H,5-11H2,(H,19,22)(H,20,23)/t13-,15+/m1/s1
InChIKeyDJLVKZMOASWTLU-HIFRSBDPSA-N
MW335.38 g/mol
LogP-0.07
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide

N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide (PubChem CID 155912981) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide
PubChem CID155912981
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide
SMILESO=C(CN1C[C@H]2COC[C@@H](C1)C(=O)N2)NCCc1ccc(F)cc1
InChIInChI=1S/C17H22FN3O3/c18-14-3-1-12(2-4-14)5-6-19-16(22)9-21-7-13-10-24-11-15(8-21)20-17(13)23/h1-4,13,15H,5-11H2,(H,19,22)(H,20,23)/t13-,15+/m1/s1
InChIKeyDJLVKZMOASWTLU-HIFRSBDPSA-N
XLogP-0.07
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide (CID 155912981) is N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide is O=C(CN1C[C@H]2COC[C@@H](C1)C(=O)N2)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide?
The InChIKey is DJLVKZMOASWTLU-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H22FN3O3/c18-14-3-1-12(2-4-14)5-6-19-16(22)9-21-7-13-10-24-11-15(8-21)20-17(13)23/h1-4,13,15H,5-11H2,(H,19,22)(H,20,23)/t13-,15+/m1/s1.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide has a molecular weight of 335.38 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetamide is sourced from PubChem (CID 155912981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).