11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C32H34ClFN8O3 — CID 165159199

About 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 165159199) has the molecular formula C32H34ClFN8O3 and a molecular weight of 633.13 g/mol. Its IUPAC name is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 165159199
• Molecular Formula: C32H34ClFN8O3
• Molecular Weight: 633.13 g/mol
• Exact Mass: 632.24
• IUPAC Name: 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CC2CNc3c(Cl)c(-c4c(O)cccc4F)nc4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C
• InChI: InChI=1S/C32H34ClFN8O3/c1-7-21(44)40-13-18-11-35-27-23-30(41(18)12-17(40)6)39-32(45)42(29-25(15(2)3)36-14-37-26(29)16(4)5)31(23)38-28(24(27)33)22-19(34)9-8-10-20(22)43/h7-10,14-18,35,43H,1,11-13H2,2-6H3
• InChIKey: WYEUWARWHJQHTE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 129.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.13
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 165159199) is 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CC2CNc3c(Cl)c(-c4c(O)cccc4F)nc4c3c(nc(=O)n4-c3c(C(C)C)ncnc3C(C)C)N2CC1C.

What is the InChIKey of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is WYEUWARWHJQHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN8O3/c1-7-21(44)40-13-18-11-35-27-23-30(41(18)12-17(40)6)39-32(45)42(29-25(15(2)3)36-14-37-26(29)16(4)5)31(23)38-28(24(27)33)22-19(34)9-8-10-20(22)43/h7-10,14-18,35,43H,1,11-13H2,2-6H3.

What are the key properties of 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 633.13 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-chloro-15-[4,6-di(propan-2-yl)pyrimidin-5-yl]-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-5-prop-2-enoyl-2,5,9,13,15,17-hexazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 165159199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).