1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

C28H28ClFN2O2 — CID 155557098

IUPAC1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccccc1F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C28H28ClFN2O2/c29-22-9-10-24-21(16-22)8-7-20-4-3-13-31-28(20)27(24)19-11-14-32(15-12-19)17-23(33)18-34-26-6-2-1-5-25(26)30/h1-6,9-10,13,16,23,33H,7-8,11-12,14-15,17-18H2
InChIKeyQDKKXAVDAGWZNP-UHFFFAOYSA-N
MW479.00 g/mol
LogP5.31
Rot. Bonds5

About 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (PubChem CID 155557098) has the molecular formula C28H28ClFN2O2 and a molecular weight of 479.00 g/mol. Its IUPAC name is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
PubChem CID155557098
Molecular FormulaC28H28ClFN2O2
Molecular Weight479.00 g/mol
Exact Mass478.18
IUPAC Name1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESOC(COc1ccccc1F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C28H28ClFN2O2/c29-22-9-10-24-21(16-22)8-7-20-4-3-13-31-28(20)27(24)19-11-14-32(15-12-19)17-23(33)18-34-26-6-2-1-5-25(26)30/h1-6,9-10,13,16,23,33H,7-8,11-12,14-15,17-18H2
InChIKeyQDKKXAVDAGWZNP-UHFFFAOYSA-N
XLogP5.31
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol 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 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (CID 155557098) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is OC(COc1ccccc1F)CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The InChIKey is QDKKXAVDAGWZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O2/c29-22-9-10-24-21(16-22)8-7-20-4-3-13-31-28(20)27(24)19-11-14-32(15-12-19)17-23(33)18-34-26-6-2-1-5-25(26)30/h1-6,9-10,13,16,23,33H,7-8,11-12,14-15,17-18H2.
What are the key properties of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol has a molecular weight of 479.00 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 155557098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).