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

C22H27ClFN5O3S — CID 169314960

IUPACtert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@@H](O)C[C@@H]1[C@H]3CC[C@@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClFN5O3S/c1-5-33-20-26-17-14-16(25-18(23)15(17)24)13(30)8-12-11-7-6-10(9-28(12)19(14)27-20)29(11)21(31)32-22(2,3)4/h10-13,30H,5-9H2,1-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyKEIFGUDOMSJEPG-LOWDOPEQSA-N
MW496.01 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 169314960) has the molecular formula C22H27ClFN5O3S and a molecular weight of 496.01 g/mol. Its IUPAC name is tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 Nametert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 CID169314960
Molecular FormulaC22H27ClFN5O3S
Molecular Weight496.01 g/mol
Exact Mass495.15
IUPAC Nametert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@@H](O)C[C@@H]1[C@H]3CC[C@@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H27ClFN5O3S/c1-5-33-20-26-17-14-16(25-18(23)15(17)24)13(30)8-12-11-7-6-10(9-28(12)19(14)27-20)29(11)21(31)32-22(2,3)4/h10-13,30H,5-9H2,1-4H3/t10-,11+,12+,13-/m0/s1
InChIKeyKEIFGUDOMSJEPG-LOWDOPEQSA-N
XLogP4.32
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 169314960) is tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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](O)C[C@@H]1[C@H]3CC[C@@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 KEIFGUDOMSJEPG-LOWDOPEQSA-N. The full InChI is InChI=1S/C22H27ClFN5O3S/c1-5-33-20-26-17-14-16(25-18(23)15(17)24)13(30)8-12-11-7-6-10(9-28(12)19(14)27-20)29(11)21(31)32-22(2,3)4/h10-13,30H,5-9H2,1-4H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 496.01 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,7R,8R,10S)-13-chloro-17-ethylsulfanyl-14-fluoro-10-hydroxy-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 169314960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).