[(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate

C27H28FN3O4 — CID 67129384

IUPAC[(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCC(Nc1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC(C)[C@H]2OC(C)=O)c1ccc(F)cn1
InChIInChI=1S/C27H28FN3O4/c1-4-21(22-11-8-17(28)13-29-22)31-23-7-5-6-19-24(14-33-27(19)23)30-18-9-10-20-25(12-18)34-15(2)26(20)35-16(3)32/h5-13,15,21,24,26,30-31H,4,14H2,1-3H3/t15?,21?,24-,26-/m1/s1
InChIKeyMRLWILPPQVVSHH-IQOIFQRLSA-N
MW477.54 g/mol
LogP5.71
Rot. Bonds7

About [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate

[(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate (PubChem CID 67129384) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
PubChem CID67129384
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name[(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate
SMILESCCC(Nc1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC(C)[C@H]2OC(C)=O)c1ccc(F)cn1
InChIInChI=1S/C27H28FN3O4/c1-4-21(22-11-8-17(28)13-29-22)31-23-7-5-6-19-24(14-33-27(19)23)30-18-9-10-20-25(12-18)34-15(2)26(20)35-16(3)32/h5-13,15,21,24,26,30-31H,4,14H2,1-3H3/t15?,21?,24-,26-/m1/s1
InChIKeyMRLWILPPQVVSHH-IQOIFQRLSA-N
XLogP5.71
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-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-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
The IUPAC name of [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate (CID 67129384) is [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
The canonical SMILES for [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate is CCC(Nc1cccc2c1OC[C@H]2Nc1ccc2c(c1)OC(C)[C@H]2OC(C)=O)c1ccc(F)cn1.
What is the InChIKey of [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
The InChIKey is MRLWILPPQVVSHH-IQOIFQRLSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-4-21(22-11-8-17(28)13-29-22)31-23-7-5-6-19-24(14-33-27(19)23)30-18-9-10-20-25(12-18)34-15(2)26(20)35-16(3)32/h5-13,15,21,24,26,30-31H,4,14H2,1-3H3/t15?,21?,24-,26-/m1/s1.
What are the key properties of [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate?
[(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate has a molecular weight of 477.54 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-[[(3S)-7-[1-(5-fluoro-2-pyridinyl)propylamino]-2,3-dihydro-1-benzofuran-3-yl]amino]-2-methyl-2,3-dihydro-1-benzofuran-3-yl] acetate is sourced from PubChem (CID 67129384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).