[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

C26H26FN3O4 — CID 68758567

IUPAC[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCCN(c1ccc(F)nc1)c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O
InChIInChI=1S/C26H26FN3O4/c1-3-11-30(18-8-10-25(27)28-13-18)22-6-4-5-19-21(14-33-26(19)22)29-17-7-9-20-23(12-17)32-15-24(20)34-16(2)31/h4-10,12-13,21,24,29H,3,11,14-15H2,1-2H3/t21-,24-/m1/s1
InChIKeyDQTPQRJFHUOGTR-ZJSXRUAMSA-N
MW463.51 g/mol
LogP5.31
Rot. Bonds7

About [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 68758567) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID68758567
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCCN(c1ccc(F)nc1)c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O
InChIInChI=1S/C26H26FN3O4/c1-3-11-30(18-8-10-25(27)28-13-18)22-6-4-5-19-21(14-33-26(19)22)29-17-7-9-20-23(12-17)32-15-24(20)34-16(2)31/h4-10,12-13,21,24,29H,3,11,14-15H2,1-2H3/t21-,24-/m1/s1
InChIKeyDQTPQRJFHUOGTR-ZJSXRUAMSA-N
XLogP5.31
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 68758567) is [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is CCCN(c1ccc(F)nc1)c1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC[C@H]2OC(C)=O.
What is the InChIKey of [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is DQTPQRJFHUOGTR-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-3-11-30(18-8-10-25(27)28-13-18)22-6-4-5-19-21(14-33-26(19)22)29-17-7-9-20-23(12-17)32-15-24(20)34-16(2)31/h4-10,12-13,21,24,29H,3,11,14-15H2,1-2H3/t21-,24-/m1/s1.
What are the key properties of [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 463.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[(3S)-7-[(6-fluoro-3-pyridinyl)-propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 68758567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).