(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol

C17H19ClFN5OS — CID 170376606

IUPAC(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@H](O)C[C@@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C17H19ClFN5OS/c1-2-26-17-22-14-11-13(21-15(18)12(14)19)10(25)5-9-8-4-3-7(20-8)6-24(9)16(11)23-17/h7-10,20,25H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
InChIKeySPUBRNYDRBRSPY-UTINFBMNSA-N
MW395.89 g/mol
LogP2.68
Rot. Bonds2

About (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol

(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol (PubChem CID 170376606) has the molecular formula C17H19ClFN5OS and a molecular weight of 395.89 g/mol. Its IUPAC name is (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol.

Molecular Properties

Compound Name(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
PubChem CID170376606
Molecular FormulaC17H19ClFN5OS
Molecular Weight395.89 g/mol
Exact Mass395.10
IUPAC Name(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@H](O)C[C@@H]1[C@@H]3CC[C@H](CN21)N3
InChIInChI=1S/C17H19ClFN5OS/c1-2-26-17-22-14-11-13(21-15(18)12(14)19)10(25)5-9-8-4-3-7(20-8)6-24(9)16(11)23-17/h7-10,20,25H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
InChIKeySPUBRNYDRBRSPY-UTINFBMNSA-N
XLogP2.68
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
The IUPAC name of (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol (CID 170376606) is (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol.
What is the SMILES notation for (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
The canonical SMILES for (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol is CCSc1nc2c3c(nc(Cl)c(F)c3n1)[C@H](O)C[C@@H]1[C@@H]3CC[C@H](CN21)N3.
What is the InChIKey of (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
The InChIKey is SPUBRNYDRBRSPY-UTINFBMNSA-N. The full InChI is InChI=1S/C17H19ClFN5OS/c1-2-26-17-22-14-11-13(21-15(18)12(14)19)10(25)5-9-8-4-3-7(20-8)6-24(9)16(11)23-17/h7-10,20,25H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol?
(4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol has a molecular weight of 395.89 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R,10R)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-10-ol is sourced from PubChem (CID 170376606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).