11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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

C32H31ClFN5O5S — CID 165158584

IUPAC11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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)N1CC2CS(=O)(=O)c3c(Cl)c(-c4ccccc4O)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C32H31ClFN5O5S/c1-6-22(41)37-14-19-15-45(43,44)30-24-29(26(34)23(25(30)33)20-9-7-8-10-21(20)40)39(28-17(4)11-12-35-27(28)16(2)3)32(42)36-31(24)38(19)13-18(37)5/h6-12,16,18-19,40H,1,13-15H2,2-5H3
InChIKeyYKZFWRWBBDFVME-UHFFFAOYSA-N
MW652.15 g/mol
LogP4.76
Rot. Bonds4

About 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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

11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 165158584) has the molecular formula C32H31ClFN5O5S and a molecular weight of 652.15 g/mol. Its IUPAC name is 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 Name11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 CID165158584
Molecular FormulaC32H31ClFN5O5S
Molecular Weight652.15 g/mol
Exact Mass651.17
IUPAC Name11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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)N1CC2CS(=O)(=O)c3c(Cl)c(-c4ccccc4O)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C32H31ClFN5O5S/c1-6-22(41)37-14-19-15-45(43,44)30-24-29(26(34)23(25(30)33)20-9-7-8-10-21(20)40)39(28-17(4)11-12-35-27(28)16(2)3)32(42)36-31(24)38(19)13-18(37)5/h6-12,16,18-19,40H,1,13-15H2,2-5H3
InChIKeyYKZFWRWBBDFVME-UHFFFAOYSA-N
XLogP4.76
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.15
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 165158584) is 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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)N1CC2CS(=O)(=O)c3c(Cl)c(-c4ccccc4O)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 YKZFWRWBBDFVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN5O5S/c1-6-22(41)37-14-19-15-45(43,44)30-24-29(26(34)23(25(30)33)20-9-7-8-10-21(20)40)39(28-17(4)11-12-35-27(28)16(2)3)32(42)36-31(24)38(19)13-18(37)5/h6-12,16,18-19,40H,1,13-15H2,2-5H3.
What are the key properties of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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?
11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 652.15 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-4-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 165158584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).