carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

C23H30FN3O4 — CID 158320496

IUPACcarbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCCCCCOc1ccc2ncc(F)c(CCC34CCC(N)(CC3)CO4)c2n1.O=C=O
InChIInChI=1S/C22H30FN3O2.CO2/c1-2-3-4-13-27-19-6-5-18-20(26-19)16(17(23)14-25-18)7-8-22-11-9-21(24,10-12-22)15-28-22;2-1-3/h5-6,14H,2-4,7-13,15,24H2,1H3;
InChIKeyGOUCKLDTQZYNSB-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.73
Rot. Bonds8

About carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine

carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (PubChem CID 158320496) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.

Molecular Properties

Compound Namecarbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
PubChem CID158320496
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Namecarbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
SMILESCCCCCOc1ccc2ncc(F)c(CCC34CCC(N)(CC3)CO4)c2n1.O=C=O
InChIInChI=1S/C22H30FN3O2.CO2/c1-2-3-4-13-27-19-6-5-18-20(26-19)16(17(23)14-25-18)7-8-22-11-9-21(24,10-12-22)15-28-22;2-1-3/h5-6,14H,2-4,7-13,15,24H2,1H3;
InChIKeyGOUCKLDTQZYNSB-UHFFFAOYSA-N
XLogP3.73
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 71153066
1-[2-[3-fluoro-6-[(3S)-oxolan-3-yl]oxy-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71181437
[(3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid
CID 71151214
1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71151206
ethyl 2-[[7-fluoro-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]acetate
CID 71151131
benzyl N-[(2S,3R)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamate
CID 86730959
1-[2-[6-(4-aminobutoxy)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-N-[(2-oxo-1H-pyrido[2,3-e][1,3,4]oxathiazin-7-yl)methyl]-2-oxabicyclo[2.2.2]octan-4-amine;ethane
CID 144500150
tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71152893
benzyl N-[2-[[7-fluoro-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]ethyl]carbamate
CID 71150985
N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71153210
1-[2-(3,8-difluoro-6-methoxyquinolin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71151120
N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 89315874

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The IUPAC name of carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine (CID 158320496) is carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine.
What is the SMILES notation for carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The canonical SMILES for carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is CCCCCOc1ccc2ncc(F)c(CCC34CCC(N)(CC3)CO4)c2n1.O=C=O.
What is the InChIKey of carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
The InChIKey is GOUCKLDTQZYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O2.CO2/c1-2-3-4-13-27-19-6-5-18-20(26-19)16(17(23)14-25-18)7-8-22-11-9-21(24,10-12-22)15-28-22;2-1-3/h5-6,14H,2-4,7-13,15,24H2,1H3;.
What are the key properties of carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine?
carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine has a molecular weight of 431.51 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-[2-(3-fluoro-6-pentoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine is sourced from PubChem (CID 158320496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).