12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-4,9-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

C33H30Cl3F2N7O3 — CID 165159423

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-4,9-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)-13-chloro-11-fluoro-4,9-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 165159423) has the molecular formula C33H30Cl3F2N7O3 and a molecular weight of 717.00 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-4,9-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)-13-chloro-11-fluoro-4,9-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: 165159423
• Molecular Formula: C33H30Cl3F2N7O3
• Molecular Weight: 717.00 g/mol
• Exact Mass: 715.14
• IUPAC Name: 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-4,9-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)N1CC2C(=O)N(C)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C33H30Cl3F2N7O3/c1-7-19(46)43-12-18-32(47)42(6)30-22-29(23(36)20(25(30)38)21-24(37)16(34)10-17(35)26(21)39)45(28-14(4)8-9-40-27(28)13(2)3)33(48)41-31(22)44(18)11-15(43)5/h7-10,13,15,18H,1,11-12,39H2,2-6H3
• InChIKey: UIGCOKOFJQPXBE-UHFFFAOYSA-N
• XLogP: 6.27
• 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	717.00
LogP ≤ 5	6.27
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)-13-chloro-11-fluoro-4,9-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)-13-chloro-11-fluoro-4,9-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 165159423) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-4,9-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)-13-chloro-11-fluoro-4,9-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)-13-chloro-11-fluoro-4,9-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)N1CC2C(=O)N(C)c3c(F)c(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-13-chloro-11-fluoro-4,9-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 UIGCOKOFJQPXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl3F2N7O3/c1-7-19(46)43-12-18-32(47)42(6)30-22-29(23(36)20(25(30)38)21-24(37)16(34)10-17(35)26(21)39)45(28-14(4)8-9-40-27(28)13(2)3)33(48)41-31(22)44(18)11-15(43)5/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)-13-chloro-11-fluoro-4,9-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)-13-chloro-11-fluoro-4,9-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 717.00 g/mol, XLogP of 6.27, 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)-13-chloro-11-fluoro-4,9-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 165159423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).