fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate

C25H32FN3O3 — CID 142418983

IUPACfluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate
SMILESCC1CCc2ccc(CCCCO[C@@H]3CCN([C@H](C(=O)OF)c4ccccc4)C3)nc2N1
InChIInChI=1S/C25H32FN3O3/c1-18-10-11-20-12-13-21(28-24(20)27-18)9-5-6-16-31-22-14-15-29(17-22)23(25(30)32-26)19-7-3-2-4-8-19/h2-4,7-8,12-13,18,22-23H,5-6,9-11,14-17H2,1H3,(H,27,28)/t18?,22-,23+/m1/s1
InChIKeyDMPBNCCAQRQFBM-ZPUYXXQXSA-N
MW441.55 g/mol
LogP4.41
Rot. Bonds9

About fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate

fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate (PubChem CID 142418983) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namefluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate
PubChem CID142418983
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Namefluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate
SMILESCC1CCc2ccc(CCCCO[C@@H]3CCN([C@H](C(=O)OF)c4ccccc4)C3)nc2N1
InChIInChI=1S/C25H32FN3O3/c1-18-10-11-20-12-13-21(28-24(20)27-18)9-5-6-16-31-22-14-15-29(17-22)23(25(30)32-26)19-7-3-2-4-8-19/h2-4,7-8,12-13,18,22-23H,5-6,9-11,14-17H2,1H3,(H,27,28)/t18?,22-,23+/m1/s1
InChIKeyDMPBNCCAQRQFBM-ZPUYXXQXSA-N
XLogP4.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate?
The IUPAC name of fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate (CID 142418983) is fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate.
What is the SMILES notation for fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate?
The canonical SMILES for fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate is CC1CCc2ccc(CCCCO[C@@H]3CCN([C@H](C(=O)OF)c4ccccc4)C3)nc2N1.
What is the InChIKey of fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate?
The InChIKey is DMPBNCCAQRQFBM-ZPUYXXQXSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-18-10-11-20-12-13-21(28-24(20)27-18)9-5-6-16-31-22-14-15-29(17-22)23(25(30)32-26)19-7-3-2-4-8-19/h2-4,7-8,12-13,18,22-23H,5-6,9-11,14-17H2,1H3,(H,27,28)/t18?,22-,23+/m1/s1.
What are the key properties of fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate?
fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate has a molecular weight of 441.55 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro (2S)-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-phenylacetate is sourced from PubChem (CID 142418983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).