tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

C24H31ClFN5O2S — CID 169315052

About tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (PubChem CID 169315052) has the molecular formula C24H31ClFN5O2S and a molecular weight of 508.06 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
• PubChem CID: 169315052
• Molecular Formula: C24H31ClFN5O2S
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.19
• IUPAC Name: tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
• SMILES: CCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@H](C)CC[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31ClFN5O2S/c1-6-34-22-28-19-16-18(27-20(25)17(19)26)12(2)7-9-14-15-10-8-13(11-30(14)21(16)29-22)31(15)23(32)33-24(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15+/m1/s1
• InChIKey: XKVWWACBOFWMCM-KBXIAJHMSA-N
• XLogP: 5.78
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (CID 169315052) is tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@H](C)CC[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,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

The InChIKey is XKVWWACBOFWMCM-KBXIAJHMSA-N. The full InChI is InChI=1S/C24H31ClFN5O2S/c1-6-34-22-28-19-16-18(27-20(25)17(19)26)12(2)7-9-14-15-10-8-13(11-30(14)21(16)29-22)31(15)23(32)33-24(3,4)5/h12-15H,6-11H2,1-5H3/t12-,13-,14+,15+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

tert-butyl (4R,7S,8S,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate has a molecular weight of 508.06 g/mol, XLogP of 5.78, 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,11R)-14-chloro-18-ethylsulfanyl-15-fluoro-11-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is sourced from PubChem (CID 169315052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).