1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one

C21H22ClFN2O — CID 134788806

IUPAC1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCN(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C21H22ClFN2O/c22-18-10-15(6-7-19(18)23)13-25-9-3-8-21(14-25)11-16-4-1-2-5-17(16)12-24-20(21)26/h1-2,4-7,10H,3,8-9,11-14H2,(H,24,26)
InChIKeyDPBCCQIROAHFCP-UHFFFAOYSA-N
MW372.87 g/mol
LogP3.93
Rot. Bonds2

About 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one

1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (PubChem CID 134788806) has the molecular formula C21H22ClFN2O and a molecular weight of 372.87 g/mol. Its IUPAC name is 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.

Molecular Properties

Compound Name1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
PubChem CID134788806
Molecular FormulaC21H22ClFN2O
Molecular Weight372.87 g/mol
Exact Mass372.14
IUPAC Name1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one
SMILESO=C1NCc2ccccc2CC12CCCN(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C21H22ClFN2O/c22-18-10-15(6-7-19(18)23)13-25-9-3-8-21(14-25)11-16-4-1-2-5-17(16)12-24-20(21)26/h1-2,4-7,10H,3,8-9,11-14H2,(H,24,26)
InChIKeyDPBCCQIROAHFCP-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one with MolForge

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Related Compounds

2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
2-(3-Chloro-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9841846
N-(1-Benzyl-piperidin-4-yl)-2-(3-chloro-phenyl)-acetamide
CID 10712370
3-[1-(3-chlorobenzyl)piperidin-3-yl]-N-(2-fluorobenzyl)propanamide
CID 16190776
2-(5-chloro-2-fluorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46871665
N-[[2-(3-chlorophenyl)phenyl]methyl]piperidine-4-carboxamide
CID 46890960
2-[2-(3-chlorophenyl)phenyl]-N-piperidin-4-ylacetamide
CID 46890962
2-[2-(3-chlorophenyl)phenyl]-N-methyl-N-piperidin-4-ylacetamide
CID 46890963
2-(3-chloro-2-fluorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890972
2-(3-chloro-4-fluorophenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46890975
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4R)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46891075

Frequently Asked Questions

What is the IUPAC name of 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The IUPAC name of 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one (CID 134788806) is 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one.
What is the SMILES notation for 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The canonical SMILES for 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is O=C1NCc2ccccc2CC12CCCN(Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
The InChIKey is DPBCCQIROAHFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O/c22-18-10-15(6-7-19(18)23)13-25-9-3-8-21(14-25)11-16-4-1-2-5-17(16)12-24-20(21)26/h1-2,4-7,10H,3,8-9,11-14H2,(H,24,26).
What are the key properties of 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one?
1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one has a molecular weight of 372.87 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-chloro-4-fluorophenyl)methyl]spiro[2,5-dihydro-1H-2-benzazepine-4,3'-piperidine]-3-one is sourced from PubChem (CID 134788806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).