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

C27H34FN3O5 — CID 146425827

IUPAC2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESC[C@H]1COc2cc(F)cc(C(C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2O1
InChIInChI=1S/C27H34FN3O5/c1-17-16-35-23-14-19(28)13-22(25(23)36-17)24(27(32)33)31-11-9-21(15-31)34-12-3-2-6-20-8-7-18-5-4-10-29-26(18)30-20/h7-8,13-14,17,21,24H,2-6,9-12,15-16H2,1H3,(H,29,30)(H,32,33)/t17-,21+,24?/m0/s1
InChIKeyBOSVOKFHRLZNIW-FSWLIYMRSA-N
MW499.58 g/mol
LogP3.98
Rot. Bonds9

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

2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146425827) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID146425827
Molecular FormulaC27H34FN3O5
Molecular Weight499.58 g/mol
Exact Mass499.25
IUPAC Name2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESC[C@H]1COc2cc(F)cc(C(C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2O1
InChIInChI=1S/C27H34FN3O5/c1-17-16-35-23-14-19(28)13-22(25(23)36-17)24(27(32)33)31-11-9-21(15-31)34-12-3-2-6-20-8-7-18-5-4-10-29-26(18)30-20/h7-8,13-14,17,21,24H,2-6,9-12,15-16H2,1H3,(H,29,30)(H,32,33)/t17-,21+,24?/m0/s1
InChIKeyBOSVOKFHRLZNIW-FSWLIYMRSA-N
XLogP3.98
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146425827) is 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is C[C@H]1COc2cc(F)cc(C(C(=O)O)N3CC[C@@H](OCCCCc4ccc5c(n4)NCCC5)C3)c2O1.
What is the InChIKey of 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is BOSVOKFHRLZNIW-FSWLIYMRSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-17-16-35-23-14-19(28)13-22(25(23)36-17)24(27(32)33)31-11-9-21(15-31)34-12-3-2-6-20-8-7-18-5-4-10-29-26(18)30-20/h7-8,13-14,17,21,24H,2-6,9-12,15-16H2,1H3,(H,29,30)(H,32,33)/t17-,21+,24?/m0/s1.
What are the key properties of 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 499.58 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 146425827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).