(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

C28H27FN4O2S — CID 155460195

IUPAC(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
SMILESCC(C)c1ccccc1-n1c(=S)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CNCCN21
InChIInChI=1S/C28H27FN4O2S/c1-16(2)19-6-3-4-8-21(19)33-22-12-17(25-20(29)7-5-9-23(25)34)13-24-26(22)27(31-28(33)36)32-11-10-30-14-18(32)15-35-24/h3-9,12-13,16,18,30,34H,10-11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyJVTQFYINNXZXLX-SFHVURJKSA-N
MW502.62 g/mol
LogP5.56
Rot. Bonds3

About (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

(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 (PubChem CID 155460195) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155460195
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC Name(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
SMILESCC(C)c1ccccc1-n1c(=S)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CNCCN21
InChIInChI=1S/C28H27FN4O2S/c1-16(2)19-6-3-4-8-21(19)33-22-12-17(25-20(29)7-5-9-23(25)34)13-24-26(22)27(31-28(33)36)32-11-10-30-14-18(32)15-35-24/h3-9,12-13,16,18,30,34H,10-11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyJVTQFYINNXZXLX-SFHVURJKSA-N
XLogP5.56
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)c1ccccc1-n1c(=S)nc2c3c(cc(-c4c(O)cccc4F)cc31)OC[C@@H]1CNCCN21.
What is the InChIKey of (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?
The InChIKey is JVTQFYINNXZXLX-SFHVURJKSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c1-16(2)19-6-3-4-8-21(19)33-22-12-17(25-20(29)7-5-9-23(25)34)13-24-26(22)27(31-28(33)36)32-11-10-30-14-18(32)15-35-24/h3-9,12-13,16,18,30,34H,10-11,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.62 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155460195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).