tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C19H23ClFN5O5S — CID 170423076

IUPACtert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESC[C@@H]1Oc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N2CCN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C19H23ClFN5O5S/c1-9-10-8-25(18(27)31-19(2,3)4)6-7-26(10)15-11-13(22-17(24-15)32(5,28)29)12(21)14(20)23-16(11)30-9/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyGHPLCPRXCJUTQB-UWVGGRQHSA-N
MW487.94 g/mol
LogP2.43
Rot. Bonds1

About tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 170423076) has the molecular formula C19H23ClFN5O5S and a molecular weight of 487.94 g/mol. Its IUPAC name is tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID170423076
Molecular FormulaC19H23ClFN5O5S
Molecular Weight487.94 g/mol
Exact Mass487.11
IUPAC Nametert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESC[C@@H]1Oc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N2CCN(C(=O)OC(C)(C)C)C[C@@H]12
InChIInChI=1S/C19H23ClFN5O5S/c1-9-10-8-25(18(27)31-19(2,3)4)6-7-26(10)15-11-13(22-17(24-15)32(5,28)29)12(21)14(20)23-16(11)30-9/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyGHPLCPRXCJUTQB-UWVGGRQHSA-N
XLogP2.43
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 170423076) is tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is C[C@@H]1Oc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N2CCN(C(=O)OC(C)(C)C)C[C@@H]12.
What is the InChIKey of tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is GHPLCPRXCJUTQB-UWVGGRQHSA-N. The full InChI is InChI=1S/C19H23ClFN5O5S/c1-9-10-8-25(18(27)31-19(2,3)4)6-7-26(10)15-11-13(22-17(24-15)32(5,28)29)12(21)14(20)23-16(11)30-9/h9-10H,6-8H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 487.94 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S,8S)-12-chloro-13-fluoro-8-methyl-16-methylsulfonyl-9-oxa-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 170423076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).