14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C76H81Cl2F2N15O4 — CID 167204287

About 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167204287) has the molecular formula C76H81Cl2F2N15O4 and a molecular weight of 1377.49 g/mol. Its IUPAC name is 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167204287
• Molecular Formula: C76H81Cl2F2N15O4
• Molecular Weight: 1377.49 g/mol
• Exact Mass: 1375.59
• IUPAC Name: 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C)cc(/C=C/C(=O)N5CC6CN(CCCN(C)C)c7c(c8cc(F)c(-c9c(C)ccc%10[nH]ncc9%10)c(Cl)c8n(-c8c(C)ccnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C76H81Cl2F2N15O4/c1-15-57(96)90-36-47-34-88(14)73-71(92(47)32-44(90)10)49-28-53(79)61(59-40(6)17-20-55-51(59)30-82-85-55)63(77)69(49)95(75(73)98)68-43(9)27-46(84-66(68)39(4)5)19-22-58(97)91-37-48-35-89(26-16-25-87(12)13)74-72(93(48)33-45(91)11)50-29-54(80)62(60-41(7)18-21-56-52(60)31-83-86-56)64(78)70(50)94(76(74)99)67-42(8)23-24-81-65(67)38(2)3/h15,17-24,27-31,38-39,44-45,47-48H,1,16,25-26,32-37H2,2-14H3,(H,82,85)(H,83,86)/b22-19+
• InChIKey: WJDSNSMRJJFDKD-ZBJSNUHESA-N
• XLogP: 13.17
• TPSA: 183.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.49
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167204287) is 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CN(C)c3c(c4cc(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)c4n(-c4c(C)cc(/C=C/C(=O)N5CC6CN(CCCN(C)C)c7c(c8cc(F)c(-c9c(C)ccc%10[nH]ncc9%10)c(Cl)c8n(-c8c(C)ccnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is WJDSNSMRJJFDKD-ZBJSNUHESA-N. The full InChI is InChI=1S/C76H81Cl2F2N15O4/c1-15-57(96)90-36-47-34-88(14)73-71(92(47)32-44(90)10)49-28-53(79)61(59-40(6)17-20-55-51(59)30-82-85-55)63(77)69(49)95(75(73)98)68-43(9)27-46(84-66(68)39(4)5)19-22-58(97)91-37-48-35-89(26-16-25-87(12)13)74-72(93(48)33-45(91)11)50-29-54(80)62(60-41(7)18-21-56-52(60)31-83-86-56)64(78)70(50)94(76(74)99)67-42(8)23-24-81-65(67)38(2)3/h15,17-24,27-31,38-39,44-45,47-48H,1,16,25-26,32-37H2,2-14H3,(H,82,85)(H,83,86)/b22-19+.

What are the key properties of 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 1377.49 g/mol, XLogP of 13.17, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-12-[6-[(E)-3-[14-chloro-9-[3-(dimethylamino)propyl]-16-fluoro-4-methyl-15-(5-methyl-1H-indazol-4-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-11-oxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-16-fluoro-4,9-dimethyl-15-(5-methyl-1H-indazol-4-yl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167204287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).