tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C23H31ClFN5O2S — CID 169255555

IUPACtert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](C)[C@H]1[C@H](CC)N(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C23H31ClFN5O2S/c1-7-14-18-12(3)11-13-15-17(16(25)19(24)26-13)27-21(33-8-2)28-20(15)30(18)10-9-29(14)22(31)32-23(4,5)6/h12,14,18H,7-11H2,1-6H3/t12-,14+,18+/m1/s1
InChIKeyHSMFRVBYQPVKCZ-IAISJRAMSA-N
MW496.05 g/mol
LogP5.33
Rot. Bonds3

About tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 169255555) has the molecular formula C23H31ClFN5O2S and a molecular weight of 496.05 g/mol. Its IUPAC name is tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
PubChem CID169255555
Molecular FormulaC23H31ClFN5O2S
Molecular Weight496.05 g/mol
Exact Mass495.19
IUPAC Nametert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](C)[C@H]1[C@H](CC)N(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C23H31ClFN5O2S/c1-7-14-18-12(3)11-13-15-17(16(25)19(24)26-13)27-21(33-8-2)28-20(15)30(18)10-9-29(14)22(31)32-23(4,5)6/h12,14,18H,7-11H2,1-6H3/t12-,14+,18+/m1/s1
InChIKeyHSMFRVBYQPVKCZ-IAISJRAMSA-N
XLogP5.33
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.05
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 169255555) is tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](C)[C@H]1[C@H](CC)N(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The InChIKey is HSMFRVBYQPVKCZ-IAISJRAMSA-N. The full InChI is InChI=1S/C23H31ClFN5O2S/c1-7-14-18-12(3)11-13-15-17(16(25)19(24)26-13)27-21(33-8-2)28-20(15)30(18)10-9-29(14)22(31)32-23(4,5)6/h12,14,18H,7-11H2,1-6H3/t12-,14+,18+/m1/s1.
What are the key properties of tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 496.05 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 169255555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).