tert-butyl (7S,8S)-12-chloro-3-ethyl-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

C21H27ClFN5O5S — CID 170423710

IUPACtert-butyl (7S,8S)-12-chloro-3-ethyl-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
SMILESCCC1CN(C(=O)OC(C)(C)C)C[C@H]2[C@H](C)Oc3nc(Cl)c(F)c4nc(S(C)(=O)=O)nc(c34)N12
InChIInChI=1S/C21H27ClFN5O5S/c1-7-11-8-27(20(29)33-21(3,4)5)9-12-10(2)32-18-13-15(14(23)16(22)25-18)24-19(34(6,30)31)26-17(13)28(11)12/h10-12H,7-9H2,1-6H3/t10-,11?,12-/m0/s1
InChIKeyCNPSCIKLPQVHQO-PRWSFJOGSA-N
MW516.00 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl (7S,8S)-12-chloro-3-ethyl-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-3-ethyl-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 170423710) has the molecular formula C21H27ClFN5O5S and a molecular weight of 516.00 g/mol. Its IUPAC name is tert-butyl (7S,8S)-12-chloro-3-ethyl-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-3-ethyl-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 CID170423710
Molecular FormulaC21H27ClFN5O5S
Molecular Weight516.00 g/mol
Exact Mass515.14
IUPAC Nametert-butyl (7S,8S)-12-chloro-3-ethyl-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
SMILESCCC1CN(C(=O)OC(C)(C)C)C[C@H]2[C@H](C)Oc3nc(Cl)c(F)c4nc(S(C)(=O)=O)nc(c34)N12
InChIInChI=1S/C21H27ClFN5O5S/c1-7-11-8-27(20(29)33-21(3,4)5)9-12-10(2)32-18-13-15(14(23)16(22)25-18)24-19(34(6,30)31)26-17(13)28(11)12/h10-12H,7-9H2,1-6H3/t10-,11?,12-/m0/s1
InChIKeyCNPSCIKLPQVHQO-PRWSFJOGSA-N
XLogP3.21
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 53.21
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-3-ethyl-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-3-ethyl-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-3-ethyl-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 170423710) is tert-butyl (7S,8S)-12-chloro-3-ethyl-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-3-ethyl-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-3-ethyl-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 CCC1CN(C(=O)OC(C)(C)C)C[C@H]2[C@H](C)Oc3nc(Cl)c(F)c4nc(S(C)(=O)=O)nc(c34)N12.
What is the InChIKey of tert-butyl (7S,8S)-12-chloro-3-ethyl-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 CNPSCIKLPQVHQO-PRWSFJOGSA-N. The full InChI is InChI=1S/C21H27ClFN5O5S/c1-7-11-8-27(20(29)33-21(3,4)5)9-12-10(2)32-18-13-15(14(23)16(22)25-18)24-19(34(6,30)31)26-17(13)28(11)12/h10-12H,7-9H2,1-6H3/t10-,11?,12-/m0/s1.
What are the key properties of tert-butyl (7S,8S)-12-chloro-3-ethyl-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-3-ethyl-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 516.00 g/mol, XLogP of 3.21, 2 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-3-ethyl-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 170423710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).