tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C28H27F2N5O4 — CID 146250976

IUPACtert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCOc1nccc2ccc(F)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C28H27F2N5O4/c1-28(2,3)39-27(36)34-9-10-35-16(12-34)13-38-19-11-17(23(30)24-22(19)25(35)33-14-32-24)21-18(29)6-5-15-7-8-31-26(37-4)20(15)21/h5-8,11,14,16H,9-10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyZRVYFWMKPQHAAF-INIZCTEOSA-N
MW535.55 g/mol
LogP4.95
Rot. Bonds2

About tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 146250976) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
PubChem CID146250976
Molecular FormulaC28H27F2N5O4
Molecular Weight535.55 g/mol
Exact Mass535.20
IUPAC Nametert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
SMILESCOc1nccc2ccc(F)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C28H27F2N5O4/c1-28(2,3)39-27(36)34-9-10-35-16(12-34)13-38-19-11-17(23(30)24-22(19)25(35)33-14-32-24)21-18(29)6-5-15-7-8-31-26(37-4)20(15)21/h5-8,11,14,16H,9-10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyZRVYFWMKPQHAAF-INIZCTEOSA-N
XLogP4.95
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The IUPAC name of tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 146250976) is tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[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 (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is COc1nccc2ccc(F)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12.
What is the InChIKey of tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
The InChIKey is ZRVYFWMKPQHAAF-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-28(2,3)39-27(36)34-9-10-35-16(12-34)13-38-19-11-17(23(30)24-22(19)25(35)33-14-32-24)21-18(29)6-5-15-7-8-31-26(37-4)20(15)21/h5-8,11,14,16H,9-10,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?
tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-13-fluoro-12-(7-fluoro-1-methoxyisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 146250976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).