(4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid

C31H30F2N6O4 — CID 172741212

About (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid

(4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid (PubChem CID 172741212) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid
• PubChem CID: 172741212
• Molecular Formula: C31H30F2N6O4
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.23
• IUPAC Name: (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid
• SMILES: Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4ccccc4F)nc31)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C(=O)N2C
• InChI: InChI=1S/C31H30F2N6O4/c1-15(2)23-25(16(3)10-11-34-23)39-28-19(12-21(33)24(35-28)18-8-6-7-9-20(18)32)26-27(30(39)41)36(5)29(40)22-14-37(31(42)43)17(4)13-38(22)26/h6-12,15,17,22H,13-14H2,1-5H3,(H,42,43)/t17-,22-/m1/s1
• InChIKey: JCYHOXLMQJPXOI-VGOFRKELSA-N
• XLogP: 4.69
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?

The IUPAC name of (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid (CID 172741212) is (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid.

What is the SMILES notation for (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?

The canonical SMILES for (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid is Cc1ccnc(C(C)C)c1-n1c(=O)c2c(c3cc(F)c(-c4ccccc4F)nc31)N1C[C@@H](C)N(C(=O)O)C[C@@H]1C(=O)N2C.

What is the InChIKey of (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?

The InChIKey is JCYHOXLMQJPXOI-VGOFRKELSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c1-15(2)23-25(16(3)10-11-34-23)39-28-19(12-21(33)24(35-28)18-8-6-7-9-20(18)32)26-27(30(39)41)36(5)29(40)22-14-37(31(42)43)17(4)13-38(22)26/h6-12,15,17,22H,13-14H2,1-5H3,(H,42,43)/t17-,22-/m1/s1.

What are the key properties of (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid?

(4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid has a molecular weight of 588.62 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-16-fluoro-15-(2-fluorophenyl)-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-8,11-dioxo-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-5-carboxylic acid is sourced from PubChem (CID 172741212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).