(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane

C42H42F2N2 — CID 118716771

IUPAC(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESFc1ccc(C(=CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN2Cc2c5ccccc5cc5ccccc25)[C@@H]34)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H42F2N2/c43-34-20-16-29(17-21-34)36(30-18-22-35(44)23-19-30)13-5-15-41-39-14-7-25-45-24-6-10-33(42(39)45)27-46(41)28-40-37-11-3-1-8-31(37)26-32-9-2-4-12-38(32)40/h1-4,8-9,11-13,16-23,26,33,39,41-42H,5-7,10,14-15,24-25,27-28H2/t33-,39-,41-,42+/m1/s1
InChIKeyMYLVXZBZKDWAAL-WUDSOQQNSA-N
MW612.81 g/mol
LogP9.86
Rot. Bonds7

About (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane

(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane (PubChem CID 118716771) has the molecular formula C42H42F2N2 and a molecular weight of 612.81 g/mol. Its IUPAC name is (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane.

Molecular Properties

Compound Name(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane
PubChem CID118716771
Molecular FormulaC42H42F2N2
Molecular Weight612.81 g/mol
Exact Mass612.33
IUPAC Name(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESFc1ccc(C(=CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN2Cc2c5ccccc5cc5ccccc25)[C@@H]34)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H42F2N2/c43-34-20-16-29(17-21-34)36(30-18-22-35(44)23-19-30)13-5-15-41-39-14-7-25-45-24-6-10-33(42(39)45)27-46(41)28-40-37-11-3-1-8-31(37)26-32-9-2-4-12-38(32)40/h1-4,8-9,11-13,16-23,26,33,39,41-42H,5-7,10,14-15,24-25,27-28H2/t33-,39-,41-,42+/m1/s1
InChIKeyMYLVXZBZKDWAAL-WUDSOQQNSA-N
XLogP9.86
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.81
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane 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 (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The IUPAC name of (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane (CID 118716771) is (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane.
What is the SMILES notation for (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The canonical SMILES for (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane is Fc1ccc(C(=CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN2Cc2c5ccccc5cc5ccccc25)[C@@H]34)c2ccc(F)cc2)cc1.
What is the InChIKey of (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The InChIKey is MYLVXZBZKDWAAL-WUDSOQQNSA-N. The full InChI is InChI=1S/C42H42F2N2/c43-34-20-16-29(17-21-34)36(30-18-22-35(44)23-19-30)13-5-15-41-39-14-7-25-45-24-6-10-33(42(39)45)27-46(41)28-40-37-11-3-1-8-31(37)26-32-9-2-4-12-38(32)40/h1-4,8-9,11-13,16-23,26,33,39,41-42H,5-7,10,14-15,24-25,27-28H2/t33-,39-,41-,42+/m1/s1.
What are the key properties of (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane?
(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane has a molecular weight of 612.81 g/mol, XLogP of 9.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane is sourced from PubChem (CID 118716771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).