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

C21H27ClFN5O4S — CID 169255003

IUPACtert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)CCC1(C)CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C21H27ClFN5O4S/c1-6-33(30,31)18-25-15-13-12(24-16(22)14(15)23)7-8-21(5)11-27(19(29)32-20(2,3)4)9-10-28(21)17(13)26-18/h6-11H2,1-5H3
InChIKeyZFRZFKJXMJSWLE-UHFFFAOYSA-N
MW500.00 g/mol
LogP3.37
Rot. Bonds2

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

tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 169255003) has the molecular formula C21H27ClFN5O4S and a molecular weight of 500.00 g/mol. Its IUPAC name is tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
PubChem CID169255003
Molecular FormulaC21H27ClFN5O4S
Molecular Weight500.00 g/mol
Exact Mass499.15
IUPAC Nametert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)CCC1(C)CN(C(=O)OC(C)(C)C)CCN21
InChIInChI=1S/C21H27ClFN5O4S/c1-6-33(30,31)18-25-15-13-12(24-16(22)14(15)23)7-8-21(5)11-27(19(29)32-20(2,3)4)9-10-28(21)17(13)26-18/h6-11H2,1-5H3
InChIKeyZFRZFKJXMJSWLE-UHFFFAOYSA-N
XLogP3.37
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (2R,5S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 153292606
tert-butyl (3S)-4-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 155630359
tert-butyl (1R,5S)-3-(2,7-dichloro-5-ethyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069112
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069130
tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069205
Tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166535531
tert-butyl (3S)-4-[6-chloro-1-[4,6-di(propan-2-yl)-2-propylsulfonylpyrimidin-5-yl]-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167103347
Tert-butyl 3-(2,5,7-trichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167294102
tert-butyl (1S,5R)-2-[(E)-but-2-en-2-yl]-3-(7-chloro-2-ethylsulfanyl-8-fluoro-5-methylbromanuidylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169254893
tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate
CID 169254895
12-Chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169254963
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
CID 169255179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 169255003) is tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is CCS(=O)(=O)c1nc2c3c(nc(Cl)c(F)c3n1)CCC1(C)CN(C(=O)OC(C)(C)C)CCN21.
What is the InChIKey of tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The InChIKey is ZFRZFKJXMJSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN5O4S/c1-6-33(30,31)18-25-15-13-12(24-16(22)14(15)23)7-8-21(5)11-27(19(29)32-20(2,3)4)9-10-28(21)17(13)26-18/h6-11H2,1-5H3.
What are the key properties of tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 500.00 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-chloro-16-ethylsulfonyl-13-fluoro-7-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 169255003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).