12-(2,6-dihydroxyphenyl)-11,13-difluoro-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

C31H29F2N5O6S — CID 165158684

IUPAC12-(2,6-dihydroxyphenyl)-11,13-difluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5O)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H29F2N5O6S/c1-5-20(41)36-11-12-37-17(13-36)14-45(43,44)29-23-28(24(32)22(25(29)33)21-18(39)7-6-8-19(21)40)38(31(42)35-30(23)37)27-16(4)9-10-34-26(27)15(2)3/h5-10,15,17,39-40H,1,11-14H2,2-4H3
InChIKeyGRRVUXKUKMJKTI-UHFFFAOYSA-N
MW637.67 g/mol
LogP3.56
Rot. Bonds4

About 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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-(2,6-dihydroxyphenyl)-11,13-difluoro-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 165158684) has the molecular formula C31H29F2N5O6S and a molecular weight of 637.67 g/mol. Its IUPAC name is 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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-(2,6-dihydroxyphenyl)-11,13-difluoro-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 CID165158684
Molecular FormulaC31H29F2N5O6S
Molecular Weight637.67 g/mol
Exact Mass637.18
IUPAC Name12-(2,6-dihydroxyphenyl)-11,13-difluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5O)c(F)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H29F2N5O6S/c1-5-20(41)36-11-12-37-17(13-36)14-45(43,44)29-23-28(24(32)22(25(29)33)21-18(39)7-6-8-19(21)40)38(31(42)35-30(23)37)27-16(4)9-10-34-26(27)15(2)3/h5-10,15,17,39-40H,1,11-14H2,2-4H3
InChIKeyGRRVUXKUKMJKTI-UHFFFAOYSA-N
XLogP3.56
TPSA145.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.67
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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-(2,6-dihydroxyphenyl)-11,13-difluoro-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 165158684) is 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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-(2,6-dihydroxyphenyl)-11,13-difluoro-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-(2,6-dihydroxyphenyl)-11,13-difluoro-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5O)c(F)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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 GRRVUXKUKMJKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O6S/c1-5-20(41)36-11-12-37-17(13-36)14-45(43,44)29-23-28(24(32)22(25(29)33)21-18(39)7-6-8-19(21)40)38(31(42)35-30(23)37)27-16(4)9-10-34-26(27)15(2)3/h5-10,15,17,39-40H,1,11-14H2,2-4H3.
What are the key properties of 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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-(2,6-dihydroxyphenyl)-11,13-difluoro-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 637.67 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dihydroxyphenyl)-11,13-difluoro-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 165158684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).