16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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

C113H123Cl2F3N22O11 — CID 167580900

About 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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

16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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 (PubChem CID 167580900) has the molecular formula C113H123Cl2F3N22O11 and a molecular weight of 2093.27 g/mol. Its IUPAC name is 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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.

Molecular Properties

• Compound Name: 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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
• PubChem CID: 167580900
• Molecular Formula: C113H123Cl2F3N22O11
• Molecular Weight: 2093.27 g/mol
• Exact Mass: 2090.91
• IUPAC Name: 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(C)ccc6n[nH]c(C7CC7)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCCN(C)C)c3c(c4cc(F)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C38H39ClN8O3.C38H43F2N7O4.C37H41ClFN7O4/c1-8-27(48)45-17-26-37(49)44(7)35-34(46(26)16-21(45)6)23-15-24(39)32(28-19(4)9-12-25-29(28)31(43-42-25)22-10-11-22)41-36(23)47(38(35)50)33-20(5)13-14-40-30(33)18(2)3;1-9-29(48)45-20-27-37(49)44(17-11-16-43(6)7)35-34(46(27)19-23(45)5)24-18-26(40)32(30-25(39)12-10-13-28(30)51-8)42-36(24)47(38(35)50)33-22(4)14-15-41-31(33)21(2)3;1-8-28(48)44-19-26-36(49)43(16-10-15-42(6)7)34-33(45(26)18-22(44)5)23-17-24(38)31(29-25(39)11-9-12-27(29)47)41-35(23)46(37(34)50)32-21(4)13-14-40-30(32)20(2)3/h8-9,12-15,18,21-22,26H,1,10-11,16-17H2,2-7H3,(H,42,43);9-10,12-15,18,21,23,27H,1,11,16-17,19-20H2,2-8H3;8-9,11-14,17,20,22,26,47H,1,10,15-16,18-19H2,2-7H3
• InChIKey: HDZMQNHENVZTIL-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 339.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2093.27
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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?

The IUPAC name of 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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 (CID 167580900) is 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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.

What is the SMILES notation for 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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?

The canonical SMILES for 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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 is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(C)ccc6n[nH]c(C7CC7)c56)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCCN(C)C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.C=CC(=O)N1CC2C(=O)N(CCCN(C)C)c3c(c4cc(F)c(-c5c(F)cccc5OC)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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?

The InChIKey is HDZMQNHENVZTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN8O3.C38H43F2N7O4.C37H41ClFN7O4/c1-8-27(48)45-17-26-37(49)44(7)35-34(46(26)16-21(45)6)23-15-24(39)32(28-19(4)9-12-25-29(28)31(43-42-25)22-10-11-22)41-36(23)47(38(35)50)33-20(5)13-14-40-30(33)18(2)3;1-9-29(48)45-20-27-37(49)44(17-11-16-43(6)7)35-34(46(27)19-23(45)5)24-18-26(40)32(30-25(39)12-10-13-28(30)51-8)42-36(24)47(38(35)50)33-22(4)14-15-41-31(33)21(2)3;1-8-28(48)44-19-26-36(49)43(16-10-15-42(6)7)34-33(45(26)18-22(44)5)23-17-24(38)31(29-25(39)11-9-12-27(29)47)41-35(23)46(37(34)50)32-21(4)13-14-40-30(32)20(2)3/h8-9,12-15,18,21-22,26H,1,10-11,16-17H2,2-7H3,(H,42,43);9-10,12-15,18,21,23,27H,1,11,16-17,19-20H2,2-8H3;8-9,11-14,17,20,22,26,47H,1,10,15-16,18-19H2,2-7H3.

What are the key properties of 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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?

16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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 has a molecular weight of 2093.27 g/mol, XLogP of 16.49, 22 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-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;16-chloro-9-[3-(dimethylamino)propyl]-15-(2-fluoro-6-hydroxyphenyl)-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;9-[3-(dimethylamino)propyl]-16-fluoro-15-(2-fluoro-6-methoxyphenyl)-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 is sourced from PubChem (CID 167580900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).