tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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

C30H32FN5O4 — CID 146250887

IUPACtert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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(C)c(-c3cc4c5c(ncnc5c3F)N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C30H32FN5O4/c1-16-7-8-18-9-10-32-28(38-6)23(18)22(16)20-11-21-24-26(25(20)31)33-15-34-27(24)36-12-17(2)35(13-19(36)14-39-21)29(37)40-30(3,4)5/h7-11,15,17,19H,12-14H2,1-6H3/t17-,19+/m1/s1
InChIKeyBMDBDCKBTFVUFP-MJGOQNOKSA-N
MW545.62 g/mol
LogP5.51
Rot. Bonds2

About tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 146250887) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 CID146250887
Molecular FormulaC30H32FN5O4
Molecular Weight545.62 g/mol
Exact Mass545.24
IUPAC Nametert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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(C)c(-c3cc4c5c(ncnc5c3F)N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C30H32FN5O4/c1-16-7-8-18-9-10-32-28(38-6)23(18)22(16)20-11-21-24-26(25(20)31)33-15-34-27(24)36-12-17(2)35(13-19(36)14-39-21)29(37)40-30(3,4)5/h7-11,15,17,19H,12-14H2,1-6H3/t17-,19+/m1/s1
InChIKeyBMDBDCKBTFVUFP-MJGOQNOKSA-N
XLogP5.51
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 146250887) is tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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(C)c(-c3cc4c5c(ncnc5c3F)N3C[C@@H](C)N(C(=O)OC(C)(C)C)C[C@H]3CO4)c12.
What is the InChIKey of tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 BMDBDCKBTFVUFP-MJGOQNOKSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-16-7-8-18-9-10-32-28(38-6)23(18)22(16)20-11-21-24-26(25(20)31)33-15-34-27(24)36-12-17(2)35(13-19(36)14-39-21)29(37)40-30(3,4)5/h7-11,15,17,19H,12-14H2,1-6H3/t17-,19+/m1/s1.
What are the key properties of tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 545.62 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S)-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-4-methyl-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 146250887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).