(4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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

C33H32F2N6O4 — CID 167409859

About (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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 167409859) has the molecular formula C33H32F2N6O4 and a molecular weight of 614.65 g/mol. Its IUPAC name is (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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: 167409859
• Molecular Formula: C33H32F2N6O4
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.25
• IUPAC Name: (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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(-c4c(N)cccc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C33H32F2N6O4/c1-6-25(43)39-15-23-32(44)38(5)30-29(40(23)14-17(39)4)19-13-21(35)27(26-20(34)10-8-12-24(26)42)37-31(19)41(33(30)45)28-18(16(2)3)9-7-11-22(28)36/h6-13,16-17,23,42H,1,14-15,36H2,2-5H3/t17-,23-/m1/s1
• InChIKey: ZJFVABOLQINMCB-UZUQRXQVSA-N
• XLogP: 4.31
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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 167409859) is (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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(-c4c(N)cccc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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 ZJFVABOLQINMCB-UZUQRXQVSA-N. The full InChI is InChI=1S/C33H32F2N6O4/c1-6-25(43)39-15-23-32(44)38(5)30-29(40(23)14-17(39)4)19-13-21(35)27(26-20(34)10-8-12-24(26)42)37-31(19)41(33(30)45)28-18(16(2)3)9-7-11-22(28)36/h6-13,16-17,23,42H,1,14-15,36H2,2-5H3/t17-,23-/m1/s1.

What are the key properties of (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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 614.65 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-12-(2-amino-6-propan-2-ylphenyl)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-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 167409859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).