tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate

C29H30FN5O4 — CID 146250745

IUPACtert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate
SMILESCOc1nccc2ccc(C)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C29H30FN5O4/c1-16-6-7-17-8-9-31-27(37-5)22(17)21(16)19-12-20-23-25(24(19)30)32-15-33-26(23)35-11-10-34(13-18(35)14-38-20)28(36)39-29(2,3)4/h6-9,12,15,18H,10-11,13-14H2,1-5H3/t18-/m0/s1
InChIKeyLLPVHJWSXDKIKL-SFHVURJKSA-N
MW531.59 g/mol
LogP5.12
Rot. Bonds2

About tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate

tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate (PubChem CID 146250745) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate
PubChem CID146250745
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC Nametert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate
SMILESCOc1nccc2ccc(C)c(-c3cc4c5c(ncnc5c3F)N3CCN(C(=O)OC(C)(C)C)C[C@H]3CO4)c12
InChIInChI=1S/C29H30FN5O4/c1-16-6-7-17-8-9-31-27(37-5)22(17)21(16)19-12-20-23-25(24(19)30)32-15-33-26(23)35-11-10-34(13-18(35)14-38-20)28(36)39-29(2,3)4/h6-9,12,15,18H,10-11,13-14H2,1-5H3/t18-/m0/s1
InChIKeyLLPVHJWSXDKIKL-SFHVURJKSA-N
XLogP5.12
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.59
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (7S)-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(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-(1-methoxy-7-methylisoquinolin-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-(1-methoxy-7-methylisoquinolin-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 146250745) is tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate is COc1nccc2ccc(C)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-(1-methoxy-7-methylisoquinolin-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 LLPVHJWSXDKIKL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-16-6-7-17-8-9-31-27(37-5)22(17)21(16)19-12-20-23-25(24(19)30)32-15-33-26(23)35-11-10-34(13-18(35)14-38-20)28(36)39-29(2,3)4/h6-9,12,15,18H,10-11,13-14H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate?
tert-butyl (7S)-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(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 531.59 g/mol, XLogP of 5.12, 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-(1-methoxy-7-methylisoquinolin-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 146250745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).