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

C31H29FN4O3S — CID 155460223

IUPAC1-[(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
SMILESC=CC(=O)N1CCN2c3nc(=S)n(-c4ccccc4C(C)C)c4cc(-c5c(O)cccc5F)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C31H29FN4O3S/c1-4-27(38)34-12-13-35-20(16-34)17-39-26-15-19(28-22(32)9-7-11-25(28)37)14-24-29(26)30(35)33-31(40)36(24)23-10-6-5-8-21(23)18(2)3/h4-11,14-15,18,20,37H,1,12-13,16-17H2,2-3H3/t20-/m0/s1
InChIKeyOBJGPCUWCXQXSJ-FQEVSTJZSA-N
MW556.66 g/mol
LogP5.99
Rot. Bonds4

About 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

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 (PubChem CID 155460223) has the molecular formula C31H29FN4O3S and a molecular weight of 556.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155460223
Molecular FormulaC31H29FN4O3S
Molecular Weight556.66 g/mol
Exact Mass556.19
IUPAC Name1-[(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
SMILESC=CC(=O)N1CCN2c3nc(=S)n(-c4ccccc4C(C)C)c4cc(-c5c(O)cccc5F)cc(c34)OC[C@@H]2C1
InChIInChI=1S/C31H29FN4O3S/c1-4-27(38)34-12-13-35-20(16-34)17-39-26-15-19(28-22(32)9-7-11-25(28)37)14-24-29(26)30(35)33-31(40)36(24)23-10-6-5-8-21(23)18(2)3/h4-11,14-15,18,20,37H,1,12-13,16-17H2,2-3H3/t20-/m0/s1
InChIKeyOBJGPCUWCXQXSJ-FQEVSTJZSA-N
XLogP5.99
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN2c3nc(=S)n(-c4ccccc4C(C)C)c4cc(-c5c(O)cccc5F)cc(c34)OC[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is OBJGPCUWCXQXSJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H29FN4O3S/c1-4-27(38)34-12-13-35-20(16-34)17-39-26-15-19(28-22(32)9-7-11-25(28)37)14-24-29(26)30(35)33-31(40)36(24)23-10-6-5-8-21(23)18(2)3/h4-11,14-15,18,20,37H,1,12-13,16-17H2,2-3H3/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.66 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155460223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).