tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C23H29ClFN5O2S — CID 169314941

IUPACtert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](C)[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFN5O2S/c1-6-33-21-27-17-15-13(26-19(24)16(17)25)9-11(2)18-14-8-7-12(10-29(18)20(15)28-21)30(14)22(31)32-23(3,4)5/h11-12,14,18H,6-10H2,1-5H3/t11-,12-,14+,18-/m1/s1
InChIKeyIMNSQVIOBBAUEO-LSIMKLPESA-N
MW494.04 g/mol
LogP5.08
Rot. Bonds2

About tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169314941) has the molecular formula C23H29ClFN5O2S and a molecular weight of 494.04 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
PubChem CID169314941
Molecular FormulaC23H29ClFN5O2S
Molecular Weight494.04 g/mol
Exact Mass493.17
IUPAC Nametert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](C)[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFN5O2S/c1-6-33-21-27-17-15-13(26-19(24)16(17)25)9-11(2)18-14-8-7-12(10-29(18)20(15)28-21)30(14)22(31)32-23(3,4)5/h11-12,14,18H,6-10H2,1-5H3/t11-,12-,14+,18-/m1/s1
InChIKeyIMNSQVIOBBAUEO-LSIMKLPESA-N
XLogP5.08
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.08
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,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169314941) is tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@@H](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,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The InChIKey is IMNSQVIOBBAUEO-LSIMKLPESA-N. The full InChI is InChI=1S/C23H29ClFN5O2S/c1-6-33-21-27-17-15-13(26-19(24)16(17)25)9-11(2)18-14-8-7-12(10-29(18)20(15)28-21)30(14)22(31)32-23(3,4)5/h11-12,14,18H,6-10H2,1-5H3/t11-,12-,14+,18-/m1/s1.
What are the key properties of tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
tert-butyl (4R,7S,8R,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 494.04 g/mol, XLogP of 5.08, 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,9R)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 169314941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).