6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

C25H25F2N3O4 — CID 25254139

IUPAC6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1c(F)c(NCCCc2ccc(F)cc2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2
InChIInChI=1S/C25H25F2N3O4/c26-15-6-4-14(5-7-15)3-1-11-29-20-18(27)19(28)17-21-23(20)34-12-10-25(8-2-9-25)30(21)13-16(22(17)31)24(32)33/h4-7,13,29H,1-3,8-12,28H2,(H,32,33)
InChIKeyORGDMTNWHOWZHK-UHFFFAOYSA-N
MW469.49 g/mol
LogP4.27
Rot. Bonds6

About 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid

6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (PubChem CID 25254139) has the molecular formula C25H25F2N3O4 and a molecular weight of 469.49 g/mol. Its IUPAC name is 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
PubChem CID25254139
Molecular FormulaC25H25F2N3O4
Molecular Weight469.49 g/mol
Exact Mass469.18
IUPAC Name6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid
SMILESNc1c(F)c(NCCCc2ccc(F)cc2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2
InChIInChI=1S/C25H25F2N3O4/c26-15-6-4-14(5-7-15)3-1-11-29-20-18(27)19(28)17-21-23(20)34-12-10-25(8-2-9-25)30(21)13-16(22(17)31)24(32)33/h4-7,13,29H,1-3,8-12,28H2,(H,32,33)
InChIKeyORGDMTNWHOWZHK-UHFFFAOYSA-N
XLogP4.27
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The IUPAC name of 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid (CID 25254139) is 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid.
What is the SMILES notation for 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The canonical SMILES for 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is Nc1c(F)c(NCCCc2ccc(F)cc2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CCO2.
What is the InChIKey of 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
The InChIKey is ORGDMTNWHOWZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O4/c26-15-6-4-14(5-7-15)3-1-11-29-20-18(27)19(28)17-21-23(20)34-12-10-25(8-2-9-25)30(21)13-16(22(17)31)24(32)33/h4-7,13,29H,1-3,8-12,28H2,(H,32,33).
What are the key properties of 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid?
6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid has a molecular weight of 469.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-fluoro-8-[3-(4-fluorophenyl)propylamino]-4-oxospiro[10-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14)-tetraene-13,1'-cyclobutane]-3-carboxylic acid is sourced from PubChem (CID 25254139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).