tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C36H42FN5O4 — CID 91604010

About tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 91604010) has the molecular formula C36H42FN5O4 and a molecular weight of 627.76 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 91604010
• Molecular Formula: C36H42FN5O4
• Molecular Weight: 627.76 g/mol
• Exact Mass: 627.32
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1nc(NC#N)ncc1-2
• InChI: InChI=1S/C36H42FN5O4/c1-21(2)32-27(16-15-24-17-25(45-36(6,7)44-24)18-30(43)46-35(3,4)5)31(22-11-13-23(37)14-12-22)26-9-8-10-29-28(33(26)42-32)19-39-34(41-29)40-20-38/h11-16,19,21,24-25H,8-10,17-18H2,1-7H3,(H,39,40,41)/t24-,25-/m1/s1
• InChIKey: GZIJNLITIVCDSM-JWQCQUIFSA-N
• XLogP: 7.50
• TPSA: 119.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.76
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 91604010) is tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1nc(NC#N)ncc1-2.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is GZIJNLITIVCDSM-JWQCQUIFSA-N. The full InChI is InChI=1S/C36H42FN5O4/c1-21(2)32-27(16-15-24-17-25(45-36(6,7)44-24)18-30(43)46-35(3,4)5)31(22-11-13-23(37)14-12-22)26-9-8-10-29-28(33(26)42-32)19-39-34(41-29)40-20-38/h11-16,19,21,24-25H,8-10,17-18H2,1-7H3,(H,39,40,41)/t24-,25-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 627.76 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[2-[13-(cyanoamino)-6-(4-fluorophenyl)-4-propan-2-yl-3,12,14-triazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 91604010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).