(4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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

C37H40F2N6O4 — CID 167409835

About (4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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-[4-[(dimethylamino)methyl]-2-methyl-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 167409835) has the molecular formula C37H40F2N6O4 and a molecular weight of 670.76 g/mol. Its IUPAC name is (4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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-[4-[(dimethylamino)methyl]-2-methyl-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: 167409835
• Molecular Formula: C37H40F2N6O4
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.31
• IUPAC Name: (4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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(C)cc(CN(C)C)cc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C37H40F2N6O4/c1-9-29(47)43-18-27-36(48)42(8)34-33(44(27)16-21(43)5)24-15-26(39)31(30-25(38)11-10-12-28(30)46)40-35(24)45(37(34)49)32-20(4)13-22(17-41(6)7)14-23(32)19(2)3/h9-15,19,21,27,46H,1,16-18H2,2-8H3/t21-,27-/m1/s1
• InChIKey: LQSBDZNNDJYIBO-JIPXPUAJSA-N
• XLogP: 5.10
• TPSA: 102.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[(dimethylamino)methyl]-2-methyl-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-[4-[(dimethylamino)methyl]-2-methyl-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 167409835) is (4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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-[4-[(dimethylamino)methyl]-2-methyl-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-[4-[(dimethylamino)methyl]-2-methyl-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(C)cc(CN(C)C)cc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of (4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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 LQSBDZNNDJYIBO-JIPXPUAJSA-N. The full InChI is InChI=1S/C37H40F2N6O4/c1-9-29(47)43-18-27-36(48)42(8)34-33(44(27)16-21(43)5)24-15-26(39)31(30-25(38)11-10-12-28(30)46)40-35(24)45(37(34)49)32-20(4)13-22(17-41(6)7)14-23(32)19(2)3/h9-15,19,21,27,46H,1,16-18H2,2-8H3/t21-,27-/m1/s1.

What are the key properties of (4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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-[4-[(dimethylamino)methyl]-2-methyl-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 670.76 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-12-[4-[(dimethylamino)methyl]-2-methyl-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 167409835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).