tert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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

C24H31ClFN5O2S — CID 169314978

IUPACtert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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](C)[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O2S/c1-7-34-22-28-18-15-17(27-20(25)16(18)26)11(2)12(3)19-14-9-8-13(10-30(19)21(15)29-22)31(14)23(32)33-24(4,5)6/h11-14,19H,7-10H2,1-6H3/t11-,12+,13-,14+,19+/m1/s1
InChIKeyMZAXVVLKFFXDNE-YNORRXCFSA-N
MW508.06 g/mol
LogP5.64
Rot. Bonds2

About tert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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 169314978) has the molecular formula C24H31ClFN5O2S and a molecular weight of 508.06 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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 CID169314978
Molecular FormulaC24H31ClFN5O2S
Molecular Weight508.06 g/mol
Exact Mass507.19
IUPAC Nametert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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](C)[C@H](C)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O2S/c1-7-34-22-28-18-15-17(27-20(25)16(18)26)11(2)12(3)19-14-9-8-13(10-30(19)21(15)29-22)31(14)23(32)33-24(4,5)6/h11-14,19H,7-10H2,1-6H3/t11-,12+,13-,14+,19+/m1/s1
InChIKeyMZAXVVLKFFXDNE-YNORRXCFSA-N
XLogP5.64
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.64
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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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 169314978) is tert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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](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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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 MZAXVVLKFFXDNE-YNORRXCFSA-N. The full InChI is InChI=1S/C24H31ClFN5O2S/c1-7-34-22-28-18-15-17(27-20(25)16(18)26)11(2)12(3)19-14-9-8-13(10-30(19)21(15)29-22)31(14)23(32)33-24(4,5)6/h11-14,19H,7-10H2,1-6H3/t11-,12+,13-,14+,19+/m1/s1.
What are the key properties of tert-butyl (4R,7S,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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 508.06 g/mol, XLogP of 5.64, 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,8S,9S,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-9,10-dimethyl-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 169314978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).