tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

C29H29ClFN5O4 — CID 146250865

IUPACtert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCOc1nccc2ccc(C)c(-c3c(Cl)c4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C29H29ClFN5O4/c1-15-6-7-16-8-9-32-27(38-5)19(16)18(15)20-22(30)25-21-24(23(20)31)33-14-34-26(21)36-11-10-35(12-17(36)13-39-25)28(37)40-29(2,3)4/h6-9,14,17H,10-13H2,1-5H3/t17-/m0/s1
InChIKeyOEXMBOJKVCIGBH-KRWDZBQOSA-N
MW566.03 g/mol
LogP5.77
Rot. Bonds2

About tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate

tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (PubChem CID 146250865) has the molecular formula C29H29ClFN5O4 and a molecular weight of 566.03 g/mol. Its IUPAC name is tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
PubChem CID146250865
Molecular FormulaC29H29ClFN5O4
Molecular Weight566.03 g/mol
Exact Mass565.19
IUPAC Nametert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
SMILESCOc1nccc2ccc(C)c(-c3c(Cl)c4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C29H29ClFN5O4/c1-15-6-7-16-8-9-32-27(38-5)19(16)18(15)20-22(30)25-21-24(23(20)31)33-14-34-26(21)36-11-10-35(12-17(36)13-39-25)28(37)40-29(2,3)4/h6-9,14,17H,10-13H2,1-5H3/t17-/m0/s1
InChIKeyOEXMBOJKVCIGBH-KRWDZBQOSA-N
XLogP5.77
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.03
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[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)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[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)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate (CID 146250865) is tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[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)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[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)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is COc1nccc2ccc(C)c(-c3c(Cl)c4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12.
What is the InChIKey of tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
The InChIKey is OEXMBOJKVCIGBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29ClFN5O4/c1-15-6-7-16-8-9-32-27(38-5)19(16)18(15)20-22(30)25-21-24(23(20)31)33-14-34-26(21)36-11-10-35(12-17(36)13-39-25)28(37)40-29(2,3)4/h6-9,14,17H,10-13H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate?
tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate has a molecular weight of 566.03 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7S)-11-chloro-13-fluoro-12-(1-methoxy-7-methylisoquinolin-8-yl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate is sourced from PubChem (CID 146250865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).