(4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C30H28F2N6O4S — CID 167409951

About (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167409951) has the molecular formula C30H28F2N6O4S and a molecular weight of 606.66 g/mol. Its IUPAC name is (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167409951
• Molecular Formula: C30H28F2N6O4S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.19
• IUPAC Name: (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ncsc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C30H28F2N6O4S/c1-6-21(40)36-12-19-29(41)35(5)25-24(37(19)11-15(36)4)16-10-18(32)23(22-17(31)8-7-9-20(22)39)34-27(16)38(30(25)42)28-26(14(2)3)43-13-33-28/h6-10,13-15,19,39H,1,11-12H2,2-5H3/t15-,19-/m1/s1
• InChIKey: XGSGWFPUNGZAHI-DNVCBOLYSA-N
• XLogP: 4.18
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167409951) is (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1C[C@@H]2C(=O)N(C)c3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ncsc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is XGSGWFPUNGZAHI-DNVCBOLYSA-N. The full InChI is InChI=1S/C30H28F2N6O4S/c1-6-21(40)36-12-19-29(41)35(5)25-24(37(19)11-15(36)4)16-10-18(32)23(22-17(31)8-7-9-20(22)39)34-27(16)38(30(25)42)28-26(14(2)3)43-13-33-28/h6-10,13-15,19,39H,1,11-12H2,2-5H3/t15-,19-/m1/s1.

What are the key properties of (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 606.66 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-12-(5-propan-2-yl-1,3-thiazol-4-yl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167409951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).