13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H29ClF3N5O5S — CID 165158709

About 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 165158709) has the molecular formula C32H29ClF3N5O5S and a molecular weight of 688.13 g/mol. Its IUPAC name is 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 165158709
• Molecular Formula: C32H29ClF3N5O5S
• Molecular Weight: 688.13 g/mol
• Exact Mass: 687.15
• IUPAC Name: 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)S(=O)(=O)CC2C1
• InChI: InChI=1S/C32H29ClF3N5O5S/c1-6-20(43)39-11-16(5)40-17(12-39)13-47(45,46)30-23-29(24(33)22(26(30)36)21-19(42)8-7-18(34)25(21)35)41(32(44)38-31(23)40)28-15(4)9-10-37-27(28)14(2)3/h6-10,14,16-17,42H,1,11-13H2,2-5H3
• InChIKey: VSBSHQMEGDGFPK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 125.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.13
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
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 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165158709) is 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)S(=O)(=O)CC2C1.

What is the InChIKey of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is VSBSHQMEGDGFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O5S/c1-6-20(43)39-11-16(5)40-17(12-39)13-47(45,46)30-23-29(24(33)22(26(30)36)21-19(42)8-7-18(34)25(21)35)41(32(44)38-31(23)40)28-15(4)9-10-37-27(28)14(2)3/h6-10,14,16-17,42H,1,11-13H2,2-5H3.

What are the key properties of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 688.13 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 165158709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).