(7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C27H24F2N6O4S — CID 164840068

About (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

(7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 164840068) has the molecular formula C27H24F2N6O4S and a molecular weight of 566.59 g/mol. Its IUPAC name is (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 164840068
• Molecular Formula: C27H24F2N6O4S
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.15
• IUPAC Name: (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4scnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)c(c34)OC[C@H]2C1
• InChI: InChI=1S/C27H24F2N6O4S/c1-4-17(37)33-8-9-34-14(10-33)11-39-23-19-24(34)32-27(38)35(26-21(13(2)3)30-12-40-26)25(19)31-22(20(23)29)18-15(28)6-5-7-16(18)36/h4-7,12-14,36H,1,8-11H2,2-3H3/t14-/m1/s1
• InChIKey: KCMPHICTIGAXAL-CQSZACIVSA-N
• XLogP: 3.61
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 164840068) is (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4scnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is KCMPHICTIGAXAL-CQSZACIVSA-N. The full InChI is InChI=1S/C27H24F2N6O4S/c1-4-17(37)33-8-9-34-14(10-33)11-39-23-19-24(34)32-27(38)35(26-21(13(2)3)30-12-40-26)25(19)31-22(20(23)29)18-15(28)6-5-7-16(18)36/h4-7,12-14,36H,1,8-11H2,2-3H3/t14-/m1/s1.

What are the key properties of (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

(7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 566.59 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-fluoro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-propan-2-yl-1,3-thiazol-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 164840068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).