6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

C27H31FN4O3S — CID 134279103

IUPAC6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCS(=O)(=O)N1CCC(Oc2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)CC1
InChIInChI=1S/C27H31FN4O3S/c1-36(33,34)31-15-11-22(12-16-31)35-21-7-5-20(6-8-21)30-13-9-19(10-14-30)27-26-23(3-2-4-24(26)28)25-17-29-18-32(25)27/h2-8,17-19,22,27H,9-16H2,1H3
InChIKeyWQDFUDDOFHTCGZ-UHFFFAOYSA-N
MW510.64 g/mol
LogP4.31
Rot. Bonds5

About 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (PubChem CID 134279103) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
PubChem CID134279103
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
SMILESCS(=O)(=O)N1CCC(Oc2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)CC1
InChIInChI=1S/C27H31FN4O3S/c1-36(33,34)31-15-11-22(12-16-31)35-21-7-5-20(6-8-21)30-13-9-19(10-14-30)27-26-23(3-2-4-24(26)28)25-17-29-18-32(25)27/h2-8,17-19,22,27H,9-16H2,1H3
InChIKeyWQDFUDDOFHTCGZ-UHFFFAOYSA-N
XLogP4.31
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole (CID 134279103) is 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is CS(=O)(=O)N1CCC(Oc2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)CC1.
What is the InChIKey of 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is WQDFUDDOFHTCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-36(33,34)31-15-11-22(12-16-31)35-21-7-5-20(6-8-21)30-13-9-19(10-14-30)27-26-23(3-2-4-24(26)28)25-17-29-18-32(25)27/h2-8,17-19,22,27H,9-16H2,1H3.
What are the key properties of 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 510.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[1-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 134279103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).