tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C23H29ClFN5O2S — CID 169315031

About tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 169315031) has the molecular formula C23H29ClFN5O2S and a molecular weight of 494.04 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 169315031
• Molecular Formula: C23H29ClFN5O2S
• Molecular Weight: 494.04 g/mol
• Exact Mass: 493.17
• IUPAC Name: tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: CCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@@H](C)C[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H29ClFN5O2S/c1-6-33-21-27-18-15-17(26-19(24)16(18)25)11(2)9-14-13-8-7-12(10-29(14)20(15)28-21)30(13)22(31)32-23(3,4)5/h11-14H,6-10H2,1-5H3/t11-,12+,13-,14-/m0/s1
• InChIKey: GXZHRWOFIZVZJS-CRWXNKLISA-N
• XLogP: 5.39
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.04
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 169315031) is tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@@H](C)C[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is GXZHRWOFIZVZJS-CRWXNKLISA-N. The full InChI is InChI=1S/C23H29ClFN5O2S/c1-6-33-21-27-18-15-17(26-19(24)16(18)25)11(2)9-14-13-8-7-12(10-29(14)20(15)28-21)30(13)22(31)32-23(3,4)5/h11-14H,6-10H2,1-5H3/t11-,12+,13-,14-/m0/s1.

What are the key properties of tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 494.04 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 169315031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).