tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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

C23H27ClFN5O2S — CID 169315017

About tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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 169315017) has the molecular formula C23H27ClFN5O2S and a molecular weight of 492.02 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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: 169315017
• Molecular Formula: C23H27ClFN5O2S
• Molecular Weight: 492.02 g/mol
• Exact Mass: 491.16
• IUPAC Name: tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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: C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(SCC)nc4c(F)c(Cl)nc1c24)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H27ClFN5O2S/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/h12-14H,2,6-10H2,1,3-5H3/t12-,13+,14-/m1/s1
• InChIKey: RKCFQCLHEHLMDW-HZSPNIEDSA-N
• XLogP: 5.30
• 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	492.02
LogP ≤ 5	5.30
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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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 169315017) is tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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 C=C1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(SCC)nc4c(F)c(Cl)nc1c24)N3C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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 RKCFQCLHEHLMDW-HZSPNIEDSA-N. The full InChI is InChI=1S/C23H27ClFN5O2S/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/h12-14H,2,6-10H2,1,3-5H3/t12-,13+,14-/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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 492.02 g/mol, XLogP of 5.30, 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,8R)-13-chloro-17-ethylsulfanyl-14-fluoro-10-methylidene-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 169315017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).