11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione

C32H28ClF3N6O4 — CID 165159810

About 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione (PubChem CID 165159810) has the molecular formula C32H28ClF3N6O4 and a molecular weight of 653.06 g/mol. Its IUPAC name is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione
• PubChem CID: 165159810
• Molecular Formula: C32H28ClF3N6O4
• Molecular Weight: 653.06 g/mol
• Exact Mass: 652.18
• IUPAC Name: 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione
• SMILES: C=CC(=O)N1CC2C(=O)Nc3c(Cl)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C32H28ClF3N6O4/c1-6-19(44)40-12-17-31(45)38-27-22-29(25(36)21(23(27)33)20-18(43)8-7-16(34)24(20)35)42(28-14(4)9-10-37-26(28)13(2)3)32(46)39-30(22)41(17)11-15(40)5/h6-10,13,15,17,43H,1,11-12H2,2-5H3,(H,38,45)
• InChIKey: BBQCGJHLCJVBSR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione?

The IUPAC name of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione (CID 165159810) is 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione.

What is the SMILES notation for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione?

The canonical SMILES for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione is C=CC(=O)N1CC2C(=O)Nc3c(Cl)c(-c4c(O)ccc(F)c4F)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione?

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

What are the key properties of 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione?

11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione has a molecular weight of 653.06 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-12-(2,3-difluoro-6-hydroxyphenyl)-13-fluoro-4-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(18),11,13-tetraene-8,16-dione is sourced from PubChem (CID 165159810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).