1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

C21H21FN2O2 — CID 110235655

IUPAC1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1NC2(CCc3ccccc31)CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H21FN2O2/c22-17-7-5-15(6-8-17)13-19(25)24-12-11-21(14-24)10-9-16-3-1-2-4-18(16)20(26)23-21/h1-8H,9-14H2,(H,23,26)
InChIKeyHQKULRTXMFLBPO-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.72
Rot. Bonds2

About 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one

1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (PubChem CID 110235655) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
PubChem CID110235655
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
SMILESO=C1NC2(CCc3ccccc31)CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C21H21FN2O2/c22-17-7-5-15(6-8-17)13-19(25)24-12-11-21(14-24)10-9-16-3-1-2-4-18(16)20(26)23-21/h1-8H,9-14H2,(H,23,26)
InChIKeyHQKULRTXMFLBPO-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1'-[3-(3,4-difluorophenyl)propanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576137
(3R)-1'-[2-(3-methoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92599236
1'-[2-(2,5-dimethoxyphenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235899
1'-[4-(2-oxopyrrolidin-1-yl)butanoyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235907
(3S)-1'-(pyridine-2-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92576146
(3S)-1'-benzylspiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 92574801
1'-(2-methylpyridine-3-carbonyl)spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one
CID 110235901
CID 110211750
CID 110211750
1'-[2-(4-fluorophenyl)acetyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 73168203
7-fluoro-1-methyl-1'-(2-phenylacetyl)spiro[3H-quinazoline-2,4'-piperidine]-4-one
CID 53169379
1-[2-(4-fluorophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63143059
1-[2-(4-fluorophenyl)acetyl]-4-phenylpiperidine-4-carboxylic acid
CID 22240695

Frequently Asked Questions

What is the IUPAC name of 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one (CID 110235655) is 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is O=C1NC2(CCc3ccccc31)CCN(C(=O)Cc1ccc(F)cc1)C2.
What is the InChIKey of 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
The InChIKey is HQKULRTXMFLBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-17-7-5-15(6-8-17)13-19(25)24-12-11-21(14-24)10-9-16-3-1-2-4-18(16)20(26)23-21/h1-8H,9-14H2,(H,23,26).
What are the key properties of 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one?
1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one has a molecular weight of 352.41 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(4-fluorophenyl)acetyl]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 110235655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).