(4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C35H39F3N6O3 — CID 167203991

About (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

(4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167203991) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167203991
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(CCN(C)C)C(=O)[C@H]1CN[C@H](C)CN31
• InChI: InChI=1S/C35H39F3N6O3/c1-18(2)29-30(19(3)11-12-39-29)44-31-21(15-23(37)27(28(31)38)26-22(36)9-8-10-25(26)47-7)32-33(35(44)46)42(14-13-41(5)6)34(45)24-16-40-20(4)17-43(24)32/h8-12,15,18,20,24,40H,13-14,16-17H2,1-7H3/t20-,24-/m1/s1
• InChIKey: FVVZGPJLXNGUCZ-HYBUGGRVSA-N
• XLogP: 4.99
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167203991) is (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[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)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is COc1cccc(F)c1-c1c(F)cc2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c2c1F)N(CCN(C)C)C(=O)[C@H]1CN[C@H](C)CN31.

What is the InChIKey of (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is FVVZGPJLXNGUCZ-HYBUGGRVSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-18(2)29-30(19(3)11-12-39-29)44-31-21(15-23(37)27(28(31)38)26-22(36)9-8-10-25(26)47-7)32-33(35(44)46)42(14-13-41(5)6)34(45)24-16-40-20(4)17-43(24)32/h8-12,15,18,20,24,40H,13-14,16-17H2,1-7H3/t20-,24-/m1/s1.

What are the key properties of (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

(4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 648.73 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-9-[2-(dimethylamino)ethyl]-14,16-difluoro-15-(2-fluoro-6-methoxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167203991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).