12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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

C32H29F4N5O5S — CID 165158635

IUPAC12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C32H29F4N5O5S/c1-6-20(43)39-11-16(5)40-17(12-39)13-47(45,46)30-23-29(25(35)22(26(30)36)21-19(42)8-7-18(33)24(21)34)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
InChIKeyNPIVQDLVVAUHHE-UHFFFAOYSA-N
MW671.67 g/mol
LogP4.52
Rot. Bonds4

About 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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

12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 165158635) has the molecular formula C32H29F4N5O5S and a molecular weight of 671.67 g/mol. Its IUPAC name is 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 Name12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 CID165158635
Molecular FormulaC32H29F4N5O5S
Molecular Weight671.67 g/mol
Exact Mass671.18
IUPAC Name12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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
SMILESC=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)ccc(F)c5F)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C32H29F4N5O5S/c1-6-20(43)39-11-16(5)40-17(12-39)13-47(45,46)30-23-29(25(35)22(26(30)36)21-19(42)8-7-18(33)24(21)34)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
InChIKeyNPIVQDLVVAUHHE-UHFFFAOYSA-N
XLogP4.52
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.67
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 165158635) is 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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(F)c(-c5c(O)ccc(F)c5F)c(F)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 NPIVQDLVVAUHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N5O5S/c1-6-20(43)39-11-16(5)40-17(12-39)13-47(45,46)30-23-29(25(35)22(26(30)36)21-19(42)8-7-18(33)24(21)34)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 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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?
12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 671.67 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-difluoro-6-hydroxyphenyl)-11,13-difluoro-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 165158635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).