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

C22H26ClF2N5O2S — CID 169314936

IUPACtert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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](F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClF2N5O2S/c1-5-33-20-27-17-14-16(26-18(23)15(17)25)11(24)8-13-12-7-6-10(9-29(13)19(14)28-20)30(12)21(31)32-22(2,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyLZLHHNAXCVDYRW-MROQNXINSA-N
MW498.00 g/mol
LogP5.30
Rot. Bonds2

About tert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 169314936) has the molecular formula C22H26ClF2N5O2S and a molecular weight of 498.00 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 CID169314936
Molecular FormulaC22H26ClF2N5O2S
Molecular Weight498.00 g/mol
Exact Mass497.15
IUPAC Nametert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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](F)C[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C22H26ClF2N5O2S/c1-5-33-20-27-17-14-16(26-18(23)15(17)25)11(24)8-13-12-7-6-10(9-29(13)19(14)28-20)30(12)21(31)32-22(2,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyLZLHHNAXCVDYRW-MROQNXINSA-N
XLogP5.30
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 169314936) is tert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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](F)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,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 LZLHHNAXCVDYRW-MROQNXINSA-N. The full InChI is InChI=1S/C22H26ClF2N5O2S/c1-5-33-20-27-17-14-16(26-18(23)15(17)25)11(24)8-13-12-7-6-10(9-29(13)19(14)28-20)30(12)21(31)32-22(2,3)4/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of tert-butyl (4R,7S,8R,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 498.00 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,10S)-13-chloro-17-ethylsulfanyl-10,14-difluoro-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 169314936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).