[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

C31H40FN7O3 — CID 155064962

IUPAC[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C2CCOCC2)CC1)N1CCC[C@H](c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C31H40FN7O3/c32-27-3-4-28-24(10-17-42-28)26(27)19-34-31-33-18-25(29-36-35-20-39(29)31)21-2-1-11-38(14-5-21)30(40)22-6-12-37(13-7-22)23-8-15-41-16-9-23/h3-4,18,20-23H,1-2,5-17,19H2,(H,33,34)/t21-/m0/s1
InChIKeyIKDNDCNCGWFRFE-NRFANRHFSA-N
MW577.71 g/mol
LogP3.80
Rot. Bonds6

About [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone

[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (PubChem CID 155064962) has the molecular formula C31H40FN7O3 and a molecular weight of 577.71 g/mol. Its IUPAC name is [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
PubChem CID155064962
Molecular FormulaC31H40FN7O3
Molecular Weight577.71 g/mol
Exact Mass577.32
IUPAC Name[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(C2CCOCC2)CC1)N1CCC[C@H](c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1
InChIInChI=1S/C31H40FN7O3/c32-27-3-4-28-24(10-17-42-28)26(27)19-34-31-33-18-25(29-36-35-20-39(29)31)21-2-1-11-38(14-5-21)30(40)22-6-12-37(13-7-22)23-8-15-41-16-9-23/h3-4,18,20-23H,1-2,5-17,19H2,(H,33,34)/t21-/m0/s1
InChIKeyIKDNDCNCGWFRFE-NRFANRHFSA-N
XLogP3.80
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
The IUPAC name of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone (CID 155064962) is [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is O=C(C1CCN(C2CCOCC2)CC1)N1CCC[C@H](c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)CC1.
What is the InChIKey of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
The InChIKey is IKDNDCNCGWFRFE-NRFANRHFSA-N. The full InChI is InChI=1S/C31H40FN7O3/c32-27-3-4-28-24(10-17-42-28)26(27)19-34-31-33-18-25(29-36-35-20-39(29)31)21-2-1-11-38(14-5-21)30(40)22-6-12-37(13-7-22)23-8-15-41-16-9-23/h3-4,18,20-23H,1-2,5-17,19H2,(H,33,34)/t21-/m0/s1.
What are the key properties of [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone?
[(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone has a molecular weight of 577.71 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]azepan-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 155064962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).