tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C33H42FN5O4 — CID 58992754

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58992754) has the molecular formula C33H42FN5O4 and a molecular weight of 591.73 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 58992754
• Molecular Formula: C33H42FN5O4
• Molecular Weight: 591.73 g/mol
• Exact Mass: 591.32
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCCn1nnnc1-2
• InChI: InChI=1S/C33H42FN5O4/c1-20(2)29-26(16-15-23-18-24(42-33(6,7)41-23)19-27(40)43-32(3,4)5)28(21-11-13-22(34)14-12-21)25-10-8-9-17-39-31(30(25)35-29)36-37-38-39/h11-16,20,23-24H,8-10,17-19H2,1-7H3/b16-15+/t23-,24-/m1/s1
• InChIKey: RXRDFUMMJGSVAZ-KDBREVJYSA-N
• XLogP: 6.66
• TPSA: 101.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.73
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58992754) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCCn1nnnc1-2.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is RXRDFUMMJGSVAZ-KDBREVJYSA-N. The full InChI is InChI=1S/C33H42FN5O4/c1-20(2)29-26(16-15-23-18-24(42-33(6,7)41-23)19-27(40)43-32(3,4)5)28(21-11-13-22(34)14-12-21)25-10-8-9-17-39-31(30(25)35-29)36-37-38-39/h11-16,20,23-24H,8-10,17-19H2,1-7H3/b16-15+/t23-,24-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 591.73 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[(E)-2-[12-(4-fluorophenyl)-14-propan-2-yl-3,4,5,6,15-pentazatricyclo[9.4.0.02,6]pentadeca-1(15),2,4,11,13-pentaen-13-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58992754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).