1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid

C31H37FN2O6 — CID 162309270

IUPAC1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid
SMILESO=C(C1CCCCCC1)C(CCN1CCC(c2ccc(F)c3ccoc23)CC1)c1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C29H35FN2O2.C2H2O4/c30-26-11-10-23(29-24(26)15-20-34-29)21-12-17-32(18-13-21)19-14-25(27-9-5-6-16-31-27)28(33)22-7-3-1-2-4-8-22;3-1(4)2(5)6/h5-6,9-11,15-16,20-22,25H,1-4,7-8,12-14,17-19H2;(H,3,4)(H,5,6)
InChIKeyPXGNEWOCFNZOSN-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.02
Rot. Bonds7

About 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid

1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid (PubChem CID 162309270) has the molecular formula C31H37FN2O6 and a molecular weight of 552.64 g/mol. Its IUPAC name is 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid.

Molecular Properties

Compound Name1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid
PubChem CID162309270
Molecular FormulaC31H37FN2O6
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC Name1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid
SMILESO=C(C1CCCCCC1)C(CCN1CCC(c2ccc(F)c3ccoc23)CC1)c1ccccn1.O=C(O)C(=O)O
InChIInChI=1S/C29H35FN2O2.C2H2O4/c30-26-11-10-23(29-24(26)15-20-34-29)21-12-17-32(18-13-21)19-14-25(27-9-5-6-16-31-27)28(33)22-7-3-1-2-4-8-22;3-1(4)2(5)6/h5-6,9-11,15-16,20-22,25H,1-4,7-8,12-14,17-19H2;(H,3,4)(H,5,6)
InChIKeyPXGNEWOCFNZOSN-UHFFFAOYSA-N
XLogP6.02
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?
The IUPAC name of 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid (CID 162309270) is 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid.
What is the SMILES notation for 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?
The canonical SMILES for 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid is O=C(C1CCCCCC1)C(CCN1CCC(c2ccc(F)c3ccoc23)CC1)c1ccccn1.O=C(O)C(=O)O.
What is the InChIKey of 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?
The InChIKey is PXGNEWOCFNZOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2.C2H2O4/c30-26-11-10-23(29-24(26)15-20-34-29)21-12-17-32(18-13-21)19-14-25(27-9-5-6-16-31-27)28(33)22-7-3-1-2-4-8-22;3-1(4)2(5)6/h5-6,9-11,15-16,20-22,25H,1-4,7-8,12-14,17-19H2;(H,3,4)(H,5,6).
What are the key properties of 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid?
1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid has a molecular weight of 552.64 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-4-[4-(4-fluoro-1-benzofuran-7-yl)piperidin-1-yl]-2-pyridin-2-ylbutan-1-one;oxalic acid is sourced from PubChem (CID 162309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).