ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate

C26H28FN3O4 — CID 139453412

IUPACethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(CCCc2ccc3cccnc3n2)C1=O
InChIInChI=1S/C26H28FN3O4/c1-3-34-24(31)15-22(18-10-12-23(33-2)21(27)14-18)30-16-19(26(30)32)6-4-8-20-11-9-17-7-5-13-28-25(17)29-20/h5,7,9-14,19,22H,3-4,6,8,15-16H2,1-2H3/t19?,22-/m0/s1
InChIKeyQHNFNYAASGATIA-BPARTEKVSA-N
MW465.53 g/mol
LogP4.25
Rot. Bonds10

About ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate

ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate (PubChem CID 139453412) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate
PubChem CID139453412
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Nameethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(CCCc2ccc3cccnc3n2)C1=O
InChIInChI=1S/C26H28FN3O4/c1-3-34-24(31)15-22(18-10-12-23(33-2)21(27)14-18)30-16-19(26(30)32)6-4-8-20-11-9-17-7-5-13-28-25(17)29-20/h5,7,9-14,19,22H,3-4,6,8,15-16H2,1-2H3/t19?,22-/m0/s1
InChIKeyQHNFNYAASGATIA-BPARTEKVSA-N
XLogP4.25
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate?
The IUPAC name of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate (CID 139453412) is ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CC(CCCc2ccc3cccnc3n2)C1=O.
What is the InChIKey of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate?
The InChIKey is QHNFNYAASGATIA-BPARTEKVSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-3-34-24(31)15-22(18-10-12-23(33-2)21(27)14-18)30-16-19(26(30)32)6-4-8-20-11-9-17-7-5-13-28-25(17)29-20/h5,7,9-14,19,22H,3-4,6,8,15-16H2,1-2H3/t19?,22-/m0/s1.
What are the key properties of ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate?
ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate has a molecular weight of 465.53 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(3-fluoro-4-methoxyphenyl)-3-[3-[3-(1,8-naphthyridin-2-yl)propyl]-2-oxoazetidin-1-yl]propanoate is sourced from PubChem (CID 139453412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).