9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

C32H31F2N3O2 — CID 118986545

IUPAC9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESCc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H31F2N3O2/c1-20-4-13-26-23(18-32(2,3)37-29(26)27(20)30(38)31(37)39)19-35-14-16-36(17-15-35)28(21-5-9-24(33)10-6-21)22-7-11-25(34)12-8-22/h4-13,18,28H,14-17,19H2,1-3H3
InChIKeyKGHOEOAKQQJGPL-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.39
Rot. Bonds5

About 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione

9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (PubChem CID 118986545) has the molecular formula C32H31F2N3O2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.

Molecular Properties

Compound Name9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
PubChem CID118986545
Molecular FormulaC32H31F2N3O2
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Name9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione
SMILESCc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C32H31F2N3O2/c1-20-4-13-26-23(18-32(2,3)37-29(26)27(20)30(38)31(37)39)19-35-14-16-36(17-15-35)28(21-5-9-24(33)10-6-21)22-7-11-25(34)12-8-22/h4-13,18,28H,14-17,19H2,1-3H3
InChIKeyKGHOEOAKQQJGPL-UHFFFAOYSA-N
XLogP5.39
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The IUPAC name of 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione (CID 118986545) is 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione.
What is the SMILES notation for 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The canonical SMILES for 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione is Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)C=C2CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
The InChIKey is KGHOEOAKQQJGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N3O2/c1-20-4-13-26-23(18-32(2,3)37-29(26)27(20)30(38)31(37)39)19-35-14-16-36(17-15-35)28(21-5-9-24(33)10-6-21)22-7-11-25(34)12-8-22/h4-13,18,28H,14-17,19H2,1-3H3.
What are the key properties of 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione?
9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione has a molecular weight of 527.62 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5,11,11-trimethyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-2,3-dione is sourced from PubChem (CID 118986545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).