tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C37H45FN2O4 — CID 58992875

About tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58992875) has the molecular formula C37H45FN2O4 and a molecular weight of 600.78 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 58992875
• Molecular Formula: C37H45FN2O4
• Molecular Weight: 600.78 g/mol
• Exact Mass: 600.34
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-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)Cc1cc(N)ccc1CC2
• InChI: InChI=1S/C37H45FN2O4/c1-22(2)35-30(16-15-28-20-29(43-37(6,7)42-28)21-33(41)44-36(3,4)5)34(24-8-12-26(38)13-9-24)31-19-25-18-27(39)14-10-23(25)11-17-32(31)40-35/h8-10,12-16,18,22,28-29H,11,17,19-21,39H2,1-7H3/b16-15+/t28-,29-/m1/s1
• InChIKey: CDBDGUJLBPMFOV-IEEGESTASA-N
• XLogP: 7.94
• TPSA: 83.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.78
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58992875) is tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-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-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-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)Cc1cc(N)ccc1CC2.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is CDBDGUJLBPMFOV-IEEGESTASA-N. The full InChI is InChI=1S/C37H45FN2O4/c1-22(2)35-30(16-15-28-20-29(43-37(6,7)42-28)21-33(41)44-36(3,4)5)34(24-8-12-26(38)13-9-24)31-19-25-18-27(39)14-10-23(25)11-17-32(31)40-35/h8-10,12-16,18,22,28-29H,11,17,19-21,39H2,1-7H3/b16-15+/t28-,29-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 600.78 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[(E)-2-[14-amino-4-(4-fluorophenyl)-6-propan-2-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58992875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).