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

C31H27ClF3N5O5S — CID 165159133

IUPAC11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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)ccc(F)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H27ClF3N5O5S/c1-5-19(42)38-10-11-39-16(12-38)13-46(44,45)29-22-28(25(35)21(23(29)32)20-18(41)7-6-17(33)24(20)34)40(31(43)37-30(22)39)27-15(4)8-9-36-26(27)14(2)3/h5-9,14,16,41H,1,10-13H2,2-4H3
InChIKeyJVTVFLLJFNLQGW-UHFFFAOYSA-N
MW674.10 g/mol
LogP4.65
Rot. Bonds4

About 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 165159133) has the molecular formula C31H27ClF3N5O5S and a molecular weight of 674.10 g/mol. Its IUPAC name is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 CID165159133
Molecular FormulaC31H27ClF3N5O5S
Molecular Weight674.10 g/mol
Exact Mass673.14
IUPAC Name11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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)ccc(F)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H27ClF3N5O5S/c1-5-19(42)38-10-11-39-16(12-38)13-46(44,45)29-22-28(25(35)21(23(29)32)20-18(41)7-6-17(33)24(20)34)40(31(43)37-30(22)39)27-15(4)8-9-36-26(27)14(2)3/h5-9,14,16,41H,1,10-13H2,2-4H3
InChIKeyJVTVFLLJFNLQGW-UHFFFAOYSA-N
XLogP4.65
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.10
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 165159133) is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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)ccc(F)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 JVTVFLLJFNLQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClF3N5O5S/c1-5-19(42)38-10-11-39-16(12-38)13-46(44,45)29-22-28(25(35)21(23(29)32)20-18(41)7-6-17(33)24(20)34)40(31(43)37-30(22)39)27-15(4)8-9-36-26(27)14(2)3/h5-9,14,16,41H,1,10-13H2,2-4H3.
What are the key properties of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 674.10 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-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 165159133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).