13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

C32H28ClF3N6O4 — CID 165159790

About 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (PubChem CID 165159790) has the molecular formula C32H28ClF3N6O4 and a molecular weight of 653.06 g/mol. Its IUPAC name is 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
• PubChem CID: 165159790
• Molecular Formula: C32H28ClF3N6O4
• Molecular Weight: 653.06 g/mol
• Exact Mass: 652.18
• IUPAC Name: 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)N(C)C(=O)C2C1
• InChI: InChI=1S/C32H28ClF3N6O4/c1-6-19(44)40-11-12-41-17(13-40)31(45)39(5)29-22-28(23(33)21(25(29)36)20-18(43)8-7-16(34)24(20)35)42(32(46)38-30(22)41)27-15(4)9-10-37-26(27)14(2)3/h6-10,14,17,43H,1,11-13H2,2-5H3
• InChIKey: KGSMKKILHNTOGB-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.06
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The IUPAC name of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (CID 165159790) is 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.

What is the SMILES notation for 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The canonical SMILES for 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(Cl)c(-c5c(O)ccc(F)c5F)c(F)c(c34)N(C)C(=O)C2C1.

What is the InChIKey of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The InChIKey is KGSMKKILHNTOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N6O4/c1-6-19(44)40-11-12-41-17(13-40)31(45)39(5)29-22-28(23(33)21(25(29)36)20-18(43)8-7-16(34)24(20)35)42(32(46)38-30(22)41)27-15(4)9-10-37-26(27)14(2)3/h6-10,14,17,43H,1,11-13H2,2-5H3.

What are the key properties of 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione has a molecular weight of 653.06 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-11-fluoro-9-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is sourced from PubChem (CID 165159790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).