15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C98H92Cl9F3N20O8 — CID 167649858

About 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167649858) has the molecular formula C98H92Cl9F3N20O8 and a molecular weight of 2054.02 g/mol. Its IUPAC name is 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167649858
• Molecular Formula: C98H92Cl9F3N20O8
• Molecular Weight: 2054.02 g/mol
• Exact Mass: 2048.46
• IUPAC Name: 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)Nc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C33H31Cl3FN7O3.C33H32Cl3FN6O2.C32H29Cl3FN7O3/c1-7-22(45)42-13-21-32(46)41(6)30-29(43(21)12-16(42)5)17-10-20(36)27(23-24(37)18(34)11-19(35)25(23)38)40-31(17)44(33(30)47)28-15(4)8-9-39-26(28)14(2)3;1-6-24(44)41-14-18-7-8-19-31(42(18)13-17(41)5)20-11-23(36)29(25-26(37)21(34)12-22(35)27(25)38)40-32(20)43(33(19)45)30-16(4)9-10-39-28(30)15(2)3;1-6-21(44)41-12-20-31(45)40-27-29(42(20)11-15(41)5)16-9-19(35)26(22-23(36)17(33)10-18(34)24(22)37)39-30(16)43(32(27)46)28-14(4)7-8-38-25(28)13(2)3/h7-11,14,16,21H,1,12-13,38H2,2-6H3;6,9-12,15,17-18H,1,7-8,13-14,38H2,2-5H3;6-10,13,15,20H,1,11-12,37H2,2-5H3,(H,40,45)
• InChIKey: QKIUXTRGBBHYNX-UHFFFAOYSA-N
• XLogP: 19.33
• TPSA: 341.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.02
LogP ≤ 5	19.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167649858) is 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)Nc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2CCc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is QKIUXTRGBBHYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl3FN7O3.C33H32Cl3FN6O2.C32H29Cl3FN7O3/c1-7-22(45)42-13-21-32(46)41(6)30-29(43(21)12-16(42)5)17-10-20(36)27(23-24(37)18(34)11-19(35)25(23)38)40-31(17)44(33(30)47)28-15(4)8-9-39-26(28)14(2)3;1-6-24(44)41-14-18-7-8-19-31(42(18)13-17(41)5)20-11-23(36)29(25-26(37)21(34)12-22(35)27(25)38)40-32(20)43(33(19)45)30-16(4)9-10-39-28(30)15(2)3;1-6-21(44)41-12-20-31(45)40-27-29(42(20)11-15(41)5)16-9-19(35)26(22-23(36)17(33)10-18(34)24(22)37)39-30(16)43(32(27)46)28-14(4)7-8-38-25(28)13(2)3/h7-11,14,16,21H,1,12-13,38H2,2-6H3;6,9-12,15,17-18H,1,7-8,13-14,38H2,2-5H3;6-10,13,15,20H,1,11-12,37H2,2-5H3,(H,40,45).

What are the key properties of 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 2054.02 g/mol, XLogP of 19.33, 12 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4,9-dimethyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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;15-(2-amino-3,5-dichloro-6-fluorophenyl)-16-chloro-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167649858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).