12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

C33H30Cl2F3N7O3 — CID 165159681

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (PubChem CID 165159681) has the molecular formula C33H30Cl2F3N7O3 and a molecular weight of 700.55 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
• PubChem CID: 165159681
• Molecular Formula: C33H30Cl2F3N7O3
• Molecular Weight: 700.55 g/mol
• Exact Mass: 699.17
• IUPAC Name: 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1
• InChI: InChI=1S/C33H30Cl2F3N7O3/c1-7-19(46)43-11-15(5)44-18(12-43)32(47)42(6)29-22-30(25(38)20(24(29)37)21-23(36)16(34)10-17(35)26(21)39)45(33(48)41-31(22)44)28-14(4)8-9-40-27(28)13(2)3/h7-10,13,15,18H,1,11-12,39H2,2-6H3
• InChIKey: HBDWCGKEPFRBQB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 117.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.55
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (CID 165159681) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.

What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)N(C)C(=O)C2C1.

What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The InChIKey is HBDWCGKEPFRBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N7O3/c1-7-19(46)43-11-15(5)44-18(12-43)32(47)42(6)29-22-30(25(38)20(24(29)37)21-23(36)16(34)10-17(35)26(21)39)45(33(48)41-31(22)44)28-14(4)8-9-40-27(28)13(2)3/h7-10,13,15,18H,1,11-12,39H2,2-6H3.

What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione has a molecular weight of 700.55 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3,9-dimethyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is sourced from PubChem (CID 165159681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).