(4R,7R)-12-(2-cyclobutylphenyl)-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

C34H31F2N5O4 — CID 167409838

About (4R,7R)-12-(2-cyclobutylphenyl)-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-cyclobutylphenyl)-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 167409838) has the molecular formula C34H31F2N5O4 and a molecular weight of 611.65 g/mol. Its IUPAC name is (4R,7R)-12-(2-cyclobutylphenyl)-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-cyclobutylphenyl)-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: 167409838
• Molecular Formula: C34H31F2N5O4
• Molecular Weight: 611.65 g/mol
• Exact Mass: 611.23
• IUPAC Name: (4R,7R)-12-(2-cyclobutylphenyl)-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(-c4ccccc4C4CCC4)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C34H31F2N5O4/c1-4-27(43)39-17-25-33(44)38(3)31-30(40(25)16-18(39)2)21-15-23(36)29(28-22(35)12-8-14-26(28)42)37-32(21)41(34(31)45)24-13-6-5-11-20(24)19-9-7-10-19/h4-6,8,11-15,18-19,25,42H,1,7,9-10,16-17H2,2-3H3/t18-,25-/m1/s1
• InChIKey: CQIQEEDBPZONHD-IQGLISFBSA-N
• XLogP: 4.87
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-12-(2-cyclobutylphenyl)-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-cyclobutylphenyl)-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 167409838) is (4R,7R)-12-(2-cyclobutylphenyl)-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-cyclobutylphenyl)-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-cyclobutylphenyl)-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(-c4ccccc4C4CCC4)c3=O)N2C[C@H]1C.

What is the InChIKey of (4R,7R)-12-(2-cyclobutylphenyl)-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 CQIQEEDBPZONHD-IQGLISFBSA-N. The full InChI is InChI=1S/C34H31F2N5O4/c1-4-27(43)39-17-25-33(44)38(3)31-30(40(25)16-18(39)2)21-15-23(36)29(28-22(35)12-8-14-26(28)42)37-32(21)41(34(31)45)24-13-6-5-11-20(24)19-9-7-10-19/h4-6,8,11-15,18-19,25,42H,1,7,9-10,16-17H2,2-3H3/t18-,25-/m1/s1.

What are the key properties of (4R,7R)-12-(2-cyclobutylphenyl)-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-cyclobutylphenyl)-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 611.65 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-12-(2-cyclobutylphenyl)-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 167409838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).