16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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

C102H107Cl3F3N19O10 — CID 167613651

About 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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

16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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 (PubChem CID 167613651) has the molecular formula C102H107Cl3F3N19O10 and a molecular weight of 1922.45 g/mol. Its IUPAC name is 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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.

Molecular Properties

• Compound Name: 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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
• PubChem CID: 167613651
• Molecular Formula: C102H107Cl3F3N19O10
• Molecular Weight: 1922.45 g/mol
• Exact Mass: 1919.75
• IUPAC Name: 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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
• SMILES: C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)CC2C1.C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(CCCN(C)C)CC2C1.C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)C2C1
• InChI: InChI=1S/C37H43ClFN7O3.C33H34ClFN6O3.C32H30ClFN6O4/c1-8-29(48)44-18-23(5)45-24(20-44)19-43(16-10-15-42(6)7)35-34(45)25-17-26(38)32(30-27(39)11-9-12-28(30)47)41-36(25)46(37(35)49)33-22(4)13-14-40-31(33)21(2)3;1-7-25(43)39-14-19(5)40-20(16-39)15-38(6)31-30(40)21-13-22(34)28(26-23(35)9-8-10-24(26)42)37-32(21)41(33(31)44)29-18(4)11-12-36-27(29)17(2)3;1-6-23(42)38-13-17(5)39-21(14-38)31(43)37-27-29(39)18-12-19(33)26(24-20(34)8-7-9-22(24)41)36-30(18)40(32(27)44)28-16(4)10-11-35-25(28)15(2)3/h8-9,11-14,17,21,23-24,47H,1,10,15-16,18-20H2,2-7H3;7-13,17,19-20,42H,1,14-16H2,2-6H3;6-12,15,17,21,41H,1,13-14H2,2-5H3,(H,37,43)
• InChIKey: LKOXXYFPNZEFGJ-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 313.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.45
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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?

The IUPAC name of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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 (CID 167613651) is 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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.

What is the SMILES notation for 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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?

The canonical SMILES for 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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 is C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(C)CC2C1.C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)N(CCCN(C)C)CC2C1.C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)cc34)NC(=O)C2C1.

What is the InChIKey of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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?

The InChIKey is LKOXXYFPNZEFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClFN7O3.C33H34ClFN6O3.C32H30ClFN6O4/c1-8-29(48)44-18-23(5)45-24(20-44)19-43(16-10-15-42(6)7)35-34(45)25-17-26(38)32(30-27(39)11-9-12-28(30)47)41-36(25)46(37(35)49)33-22(4)13-14-40-31(33)21(2)3;1-7-25(43)39-14-19(5)40-20(16-39)15-38(6)31-30(40)21-13-22(34)28(26-23(35)9-8-10-24(26)42)37-32(21)41(33(31)44)29-18(4)11-12-36-27(29)17(2)3;1-6-23(42)38-13-17(5)39-21(14-38)31(43)37-27-29(39)18-12-19(33)26(24-20(34)8-7-9-22(24)41)36-30(18)40(32(27)44)28-16(4)10-11-35-25(28)15(2)3/h8-9,11-14,17,21,23-24,47H,1,10,15-16,18-20H2,2-7H3;7-13,17,19-20,42H,1,14-16H2,2-6H3;6-12,15,17,21,41H,1,13-14H2,2-5H3,(H,37,43).

What are the key properties of 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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?

16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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 has a molecular weight of 1922.45 g/mol, XLogP of 16.08, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-3-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3,9-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-tetraen-11-one;16-chloro-15-(2-fluoro-6-hydroxyphenyl)-3-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 is sourced from PubChem (CID 167613651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).