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

C31H29ClFN5O5S — CID 165159599

IUPAC11-chloro-13-fluoro-12-(2-hydroxyphenyl)-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(-c5ccccc5O)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H29ClFN5O5S/c1-5-21(40)36-12-13-37-18(14-36)15-44(42,43)29-23-28(25(33)22(24(29)32)19-8-6-7-9-20(19)39)38(31(41)35-30(23)37)27-17(4)10-11-34-26(27)16(2)3/h5-11,16,18,39H,1,12-15H2,2-4H3
InChIKeyNLINUOJIYDNDKF-UHFFFAOYSA-N
MW638.12 g/mol
LogP4.37
Rot. Bonds4

About 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-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)-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 165159599) has the molecular formula C31H29ClFN5O5S and a molecular weight of 638.12 g/mol. Its IUPAC name is 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-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)-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 CID165159599
Molecular FormulaC31H29ClFN5O5S
Molecular Weight638.12 g/mol
Exact Mass637.16
IUPAC Name11-chloro-13-fluoro-12-(2-hydroxyphenyl)-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(-c5ccccc5O)c(Cl)c(c34)S(=O)(=O)CC2C1
InChIInChI=1S/C31H29ClFN5O5S/c1-5-21(40)36-12-13-37-18(14-36)15-44(42,43)29-23-28(25(33)22(24(29)32)19-8-6-7-9-20(19)39)38(31(41)35-30(23)37)27-17(4)10-11-34-26(27)16(2)3/h5-11,16,18,39H,1,12-15H2,2-4H3
InChIKeyNLINUOJIYDNDKF-UHFFFAOYSA-N
XLogP4.37
TPSA125.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.12
LogP ≤ 54.37
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)-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)-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)-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 165159599) is 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-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)-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)-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(-c5ccccc5O)c(Cl)c(c34)S(=O)(=O)CC2C1.
What is the InChIKey of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-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 NLINUOJIYDNDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O5S/c1-5-21(40)36-12-13-37-18(14-36)15-44(42,43)29-23-28(25(33)22(24(29)32)19-8-6-7-9-20(19)39)38(31(41)35-30(23)37)27-17(4)10-11-34-26(27)16(2)3/h5-11,16,18,39H,1,12-15H2,2-4H3.
What are the key properties of 11-chloro-13-fluoro-12-(2-hydroxyphenyl)-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)-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 638.12 g/mol, XLogP of 4.37, 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)-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 165159599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).