1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane

C25H29FN2 — CID 14578766

IUPAC1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(-c2ccccc2)n1N1CCCCCC1
InChIInChI=1S/C25H29FN2/c1-19(2)24-18-23(20-12-14-22(26)15-13-20)25(21-10-6-5-7-11-21)28(24)27-16-8-3-4-9-17-27/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3
InChIKeyDTOIRZXSTFMDHR-UHFFFAOYSA-N
MW376.52 g/mol
LogP6.60
Rot. Bonds4

About 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane

1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane (PubChem CID 14578766) has the molecular formula C25H29FN2 and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane
PubChem CID14578766
Molecular FormulaC25H29FN2
Molecular Weight376.52 g/mol
Exact Mass376.23
IUPAC Name1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane
SMILESCC(C)c1cc(-c2ccc(F)cc2)c(-c2ccccc2)n1N1CCCCCC1
InChIInChI=1S/C25H29FN2/c1-19(2)24-18-23(20-12-14-22(26)15-13-20)25(21-10-6-5-7-11-21)28(24)27-16-8-3-4-9-17-27/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3
InChIKeyDTOIRZXSTFMDHR-UHFFFAOYSA-N
XLogP6.60
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane?
The IUPAC name of 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane (CID 14578766) is 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane?
The canonical SMILES for 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane is CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccccc2)n1N1CCCCCC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane?
The InChIKey is DTOIRZXSTFMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2/c1-19(2)24-18-23(20-12-14-22(26)15-13-20)25(21-10-6-5-7-11-21)28(24)27-16-8-3-4-9-17-27/h5-7,10-15,18-19H,3-4,8-9,16-17H2,1-2H3.
What are the key properties of 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane?
1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane has a molecular weight of 376.52 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylpyrrol-1-yl]azepane is sourced from PubChem (CID 14578766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).