1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid

C24H26F2N2O5 — CID 15945701

IUPAC1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid
SMILESO=C(CN1CCCC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21.O=C(O)C(=O)O
InChIInChI=1S/C22H24F2N2O.C2H2O4/c23-17-7-5-16(6-8-17)19-4-3-13-26(21-14-18(24)9-10-20(19)21)22(27)15-25-11-1-2-12-25;3-1(4)2(5)6/h5-10,14,19H,1-4,11-13,15H2;(H,3,4)(H,5,6)
InChIKeyIFQPDXFRMOFCFD-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.47
Rot. Bonds3

About 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid

1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid (PubChem CID 15945701) has the molecular formula C24H26F2N2O5 and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid.

Molecular Properties

Compound Name1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid
PubChem CID15945701
Molecular FormulaC24H26F2N2O5
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Name1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid
SMILESO=C(CN1CCCC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21.O=C(O)C(=O)O
InChIInChI=1S/C22H24F2N2O.C2H2O4/c23-17-7-5-16(6-8-17)19-4-3-13-26(21-14-18(24)9-10-20(19)21)22(27)15-25-11-1-2-12-25;3-1(4)2(5)6/h5-10,14,19H,1-4,11-13,15H2;(H,3,4)(H,5,6)
InChIKeyIFQPDXFRMOFCFD-UHFFFAOYSA-N
XLogP3.47
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid?
The IUPAC name of 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid (CID 15945701) is 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid.
What is the SMILES notation for 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid?
The canonical SMILES for 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid is O=C(CN1CCCC1)N1CCCC(c2ccc(F)cc2)c2ccc(F)cc21.O=C(O)C(=O)O.
What is the InChIKey of 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid?
The InChIKey is IFQPDXFRMOFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O.C2H2O4/c23-17-7-5-16(6-8-17)19-4-3-13-26(21-14-18(24)9-10-20(19)21)22(27)15-25-11-1-2-12-25;3-1(4)2(5)6/h5-10,14,19H,1-4,11-13,15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid?
1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid has a molecular weight of 460.48 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-pyrrolidin-1-ylethanone;oxalic acid is sourced from PubChem (CID 15945701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).