[(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate

C27H26FN3O6 — CID 657001

IUPAC[(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1
InChIKeyVYPRIFLEMOQRJK-TZIWHRDSSA-N
MW507.52 g/mol
LogP2.87
Rot. Bonds7

About [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate

[(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate (PubChem CID 657001) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate.

Molecular Properties

Compound Name[(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
PubChem CID657001
Molecular FormulaC27H26FN3O6
Molecular Weight507.52 g/mol
Exact Mass507.18
IUPAC Name[(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate
SMILESCOc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F
InChIInChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1
InChIKeyVYPRIFLEMOQRJK-TZIWHRDSSA-N
XLogP2.87
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The IUPAC name of [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate (CID 657001) is [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate.
What is the SMILES notation for [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The canonical SMILES for [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate is COc1ccc(O)c(C(=O)c2ccc(C(=O)O[C@@H]3CCCNC[C@H]3NC(=O)c3ccncc3)cc2)c1F.
What is the InChIKey of [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
The InChIKey is VYPRIFLEMOQRJK-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H26FN3O6/c1-36-22-9-8-20(32)23(24(22)28)25(33)16-4-6-18(7-5-16)27(35)37-21-3-2-12-30-15-19(21)31-26(34)17-10-13-29-14-11-17/h4-11,13-14,19,21,30,32H,2-3,12,15H2,1H3,(H,31,34)/t19-,21-/m1/s1.
What are the key properties of [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate?
[(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate has a molecular weight of 507.52 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(pyridine-4-carbonylamino)azepan-4-yl] 4-(2-fluoro-6-hydroxy-3-methoxybenzoyl)benzoate is sourced from PubChem (CID 657001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).