4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide

C25H27FN2O — CID 46377313

IUPAC4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C25H27FN2O/c1-2-16-27-25(29)19-10-14-22(15-11-19)28-23-7-5-3-4-6-20(23)17-24(28)18-8-12-21(26)13-9-18/h8-15,17H,2-7,16H2,1H3,(H,27,29)
InChIKeyDTPBSUQYSGWYAA-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.69
Rot. Bonds5

About 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide

4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide (PubChem CID 46377313) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
PubChem CID46377313
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1
InChIInChI=1S/C25H27FN2O/c1-2-16-27-25(29)19-10-14-22(15-11-19)28-23-7-5-3-4-6-20(23)17-24(28)18-8-12-21(26)13-9-18/h8-15,17H,2-7,16H2,1H3,(H,27,29)
InChIKeyDTPBSUQYSGWYAA-UHFFFAOYSA-N
XLogP5.69
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide
CID 46377327
N-[(4-fluorophenyl)methyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522080
4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 46272473
N-[3-(dipropylamino)propyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 22521989
N-[(4-methylphenyl)methyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20886155
4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 22521987
N-[(4-fluorophenyl)methyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20908798
N-[2-(1H-indol-3-yl)ethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 22522083
ethyl 1-[4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoyl]piperidine-4-carboxylate
CID 46377309
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)phenyl]methanone
CID 22522057
N-[(1S)-1-phenylethyl]-4-(2-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl)benzamide
CID 92703985
4-[2-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]benzoic acid
CID 53212873

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
The IUPAC name of 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide (CID 46377313) is 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
The canonical SMILES for 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide is CCCNC(=O)c1ccc(-n2c(-c3ccc(F)cc3)cc3c2CCCCC3)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
The InChIKey is DTPBSUQYSGWYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-2-16-27-25(29)19-10-14-22(15-11-19)28-23-7-5-3-4-6-20(23)17-24(28)18-8-12-21(26)13-9-18/h8-15,17H,2-7,16H2,1H3,(H,27,29).
What are the key properties of 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide?
4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide has a molecular weight of 390.50 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]-N-propylbenzamide is sourced from PubChem (CID 46377313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).