tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate

C30H32FN5O3S — CID 166461503

About tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate (PubChem CID 166461503) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 166461503
• Molecular Formula: C30H32FN5O3S
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.22
• IUPAC Name: tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5F)ccc4c23)C(=O)N1
• InChI: InChI=1S/C30H32FN5O3S/c1-17-16-32-26-25-20-7-8-22(34-23(20)9-10-24(25)40-27(26)28(37)33-17)19-6-5-18(15-21(19)31)35-11-13-36(14-12-35)29(38)39-30(2,3)4/h5-10,15,17,32H,11-14,16H2,1-4H3,(H,33,37)/t17-/m1/s1
• InChIKey: BXUGIPZBVNFRHI-QGZVFWFLSA-N
• XLogP: 5.86
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate (CID 166461503) is tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate is C[C@@H]1CNc2c(sc3ccc4nc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5F)ccc4c23)C(=O)N1.

What is the InChIKey of tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is BXUGIPZBVNFRHI-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-17-16-32-26-25-20-7-8-22(34-23(20)9-10-24(25)40-27(26)28(37)33-17)19-6-5-18(15-21(19)31)35-11-13-36(14-12-35)29(38)39-30(2,3)4/h5-10,15,17,32H,11-14,16H2,1-4H3,(H,33,37)/t17-/m1/s1.

What are the key properties of tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 5.86, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166461503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).