tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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

C20H25ClFN5O5S — CID 170356989

IUPACtert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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
SMILESCC1Oc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N2CCN(C(=O)OC(C)(C)C)C(C)C12
InChIInChI=1S/C20H25ClFN5O5S/c1-9-14-10(2)31-17-11-13(12(22)15(21)24-17)23-18(33(6,29)30)25-16(11)27(14)8-7-26(9)19(28)32-20(3,4)5/h9-10,14H,7-8H2,1-6H3
InChIKeyYUMGMOJVCKAOAJ-UHFFFAOYSA-N
MW501.97 g/mol
LogP2.82
Rot. Bonds1

About tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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 12-chloro-13-fluoro-6,8-dimethyl-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 170356989) has the molecular formula C20H25ClFN5O5S and a molecular weight of 501.97 g/mol. Its IUPAC name is tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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 12-chloro-13-fluoro-6,8-dimethyl-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 CID170356989
Molecular FormulaC20H25ClFN5O5S
Molecular Weight501.97 g/mol
Exact Mass501.12
IUPAC Nametert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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
SMILESCC1Oc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N2CCN(C(=O)OC(C)(C)C)C(C)C12
InChIInChI=1S/C20H25ClFN5O5S/c1-9-14-10(2)31-17-11-13(12(22)15(21)24-17)23-18(33(6,29)30)25-16(11)27(14)8-7-26(9)19(28)32-20(3,4)5/h9-10,14H,7-8H2,1-6H3
InChIKeyYUMGMOJVCKAOAJ-UHFFFAOYSA-N
XLogP2.82
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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 12-chloro-13-fluoro-6,8-dimethyl-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 12-chloro-13-fluoro-6,8-dimethyl-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 170356989) is tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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 12-chloro-13-fluoro-6,8-dimethyl-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 12-chloro-13-fluoro-6,8-dimethyl-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 CC1Oc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc(c23)N2CCN(C(=O)OC(C)(C)C)C(C)C12.
What is the InChIKey of tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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 YUMGMOJVCKAOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O5S/c1-9-14-10(2)31-17-11-13(12(22)15(21)24-17)23-18(33(6,29)30)25-16(11)27(14)8-7-26(9)19(28)32-20(3,4)5/h9-10,14H,7-8H2,1-6H3.
What are the key properties of tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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 12-chloro-13-fluoro-6,8-dimethyl-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 501.97 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-chloro-13-fluoro-6,8-dimethyl-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 170356989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).