tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

C34H37FN4O5 — CID 155460345

IUPACtert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
SMILESCC(C)c1ccccc1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN21
InChIInChI=1S/C34H37FN4O5/c1-19(2)23-10-7-8-12-25(23)39-26-14-21(29-24(35)11-9-13-27(29)40)15-28-30(26)31(36-32(39)41)38-16-20(3)37(17-22(38)18-43-28)33(42)44-34(4,5)6/h7-15,19-20,22,40H,16-18H2,1-6H3/t20-,22+/m1/s1
InChIKeyPGJWBPACAFFHQD-IRLDBZIGSA-N
MW600.69 g/mol
LogP6.23
Rot. Bonds3

About tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate

tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (PubChem CID 155460345) has the molecular formula C34H37FN4O5 and a molecular weight of 600.69 g/mol. Its IUPAC name is tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
PubChem CID155460345
Molecular FormulaC34H37FN4O5
Molecular Weight600.69 g/mol
Exact Mass600.27
IUPAC Nametert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate
SMILESCC(C)c1ccccc1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN21
InChIInChI=1S/C34H37FN4O5/c1-19(2)23-10-7-8-12-25(23)39-26-14-21(29-24(35)11-9-13-27(29)40)15-28-30(26)31(36-32(39)41)38-16-20(3)37(17-22(38)18-43-28)33(42)44-34(4,5)6/h7-15,19-20,22,40H,16-18H2,1-6H3/t20-,22+/m1/s1
InChIKeyPGJWBPACAFFHQD-IRLDBZIGSA-N
XLogP6.23
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate with MolForge

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Related Compounds

(7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-16-thione
CID 155460195
1-[(7S)-12-(2-fluoro-6-hydroxyphenyl)-15-(2-propan-2-ylphenyl)-16-sulfanylidene-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-5-yl]prop-2-en-1-one
CID 155460223
(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460228
(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460229
(4R,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460230
(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460231
(4S,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460232
(7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460233
(4S,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460241
(4R,7S)-12-(2,6-difluorophenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460243
(4S,7S)-15-[(1E)-buta-1,3-dienyl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
CID 155460284
2-[(4R,7S)-4,22-dimethyl-9,23-dioxa-2,5,15,25-tetrazahexacyclo[12.11.1.02,7.010,26.015,24.016,21]hexacosa-1(25),10,12,14(26),16,18,20-heptaen-12-yl]-3-fluoroaniline
CID 155460288

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
The IUPAC name of tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate (CID 155460345) is tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is CC(C)c1ccccc1-n1c(=O)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN21.
What is the InChIKey of tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
The InChIKey is PGJWBPACAFFHQD-IRLDBZIGSA-N. The full InChI is InChI=1S/C34H37FN4O5/c1-19(2)23-10-7-8-12-25(23)39-26-14-21(29-24(35)11-9-13-27(29)40)15-28-30(26)31(36-32(39)41)38-16-20(3)37(17-22(38)18-43-28)33(42)44-34(4,5)6/h7-15,19-20,22,40H,16-18H2,1-6H3/t20-,22+/m1/s1.
What are the key properties of tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate?
tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate has a molecular weight of 600.69 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-16-oxo-15-(2-propan-2-ylphenyl)-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-5-carboxylate is sourced from PubChem (CID 155460345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).