2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

C32H35FN2O3 — CID 89099538

About 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde

2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (PubChem CID 89099538) has the molecular formula C32H35FN2O3 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
• PubChem CID: 89099538
• Molecular Formula: C32H35FN2O3
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC=O)OC(C)(C)O1)CCCc1cccnc1-2
• InChI: InChI=1S/C32H35FN2O3/c1-20(2)29-27(15-14-24-19-25(16-18-36)38-32(3,4)37-24)28(21-10-12-23(33)13-11-21)26-9-5-7-22-8-6-17-34-30(22)31(26)35-29/h6,8,10-15,17-18,20,24-25H,5,7,9,16,19H2,1-4H3/b15-14+/t24-,25+/m1/s1
• InChIKey: IICSOZQTGYDKFJ-AWRZONTFSA-N
• XLogP: 7.07
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?

The IUPAC name of 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde (CID 89099538) is 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde.

What is the SMILES notation for 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?

The canonical SMILES for 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC=O)OC(C)(C)O1)CCCc1cccnc1-2.

What is the InChIKey of 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?

The InChIKey is IICSOZQTGYDKFJ-AWRZONTFSA-N. The full InChI is InChI=1S/C32H35FN2O3/c1-20(2)29-27(15-14-24-19-25(16-18-36)38-32(3,4)37-24)28(21-10-12-23(33)13-11-21)26-9-5-7-22-8-6-17-34-30(22)31(26)35-29/h6,8,10-15,17-18,20,24-25H,5,7,9,16,19H2,1-4H3/b15-14+/t24-,25+/m1/s1.

What are the key properties of 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde?

2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde has a molecular weight of 514.64 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde is sourced from PubChem (CID 89099538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).