1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one

C33H33ClFN7O4S — CID 167226927

About 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one

1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one (PubChem CID 167226927) has the molecular formula C33H33ClFN7O4S and a molecular weight of 678.19 g/mol. Its IUPAC name is 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one
• PubChem CID: 167226927
• Molecular Formula: C33H33ClFN7O4S
• Molecular Weight: 678.19 g/mol
• Exact Mass: 677.20
• IUPAC Name: 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN2C3=NC(O)N(c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c43)S(=O)(=O)CC2C1
• InChI: InChI=1S/C33H33ClFN7O4S/c1-6-22(43)40-11-12-41-19(14-40)15-47(45,46)31-25-30(26(34)24(27(31)35)23-17(4)7-8-21-20(23)13-37-39-21)42(33(44)38-32(25)41)29-18(5)9-10-36-28(29)16(2)3/h6-10,13,16,19,33,44H,1,11-12,14-15H2,2-5H3,(H,37,39)
• InChIKey: RITRDXKGGKBVLX-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.19
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one (CID 167226927) is 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one is C=CC(=O)N1CCN2C3=NC(O)N(c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c(c43)S(=O)(=O)CC2C1.

What is the InChIKey of 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one?

The InChIKey is RITRDXKGGKBVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN7O4S/c1-6-22(43)40-11-12-41-19(14-40)15-47(45,46)31-25-30(26(34)24(27(31)35)23-17(4)7-8-21-20(23)13-37-39-21)42(33(44)38-32(25)41)29-18(5)9-10-36-28(29)16(2)3/h6-10,13,16,19,33,44H,1,11-12,14-15H2,2-5H3,(H,37,39).

What are the key properties of 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one?

1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one has a molecular weight of 678.19 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[13-chloro-11-fluoro-16-hydroxy-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-5-yl]prop-2-en-1-one is sourced from PubChem (CID 167226927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).