(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C58H54Cl2F2N14O8 — CID 167573873

About (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 167573873) has the molecular formula C58H54Cl2F2N14O8 and a molecular weight of 1184.06 g/mol. Its IUPAC name is (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 167573873
• Molecular Formula: C58H54Cl2F2N14O8
• Molecular Weight: 1184.06 g/mol
• Exact Mass: 1182.36
• IUPAC Name: (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1
• InChI: InChI=1S/2C29H27ClFN7O4/c2*1-5-19(40)36-9-10-37-16(11-36)12-42-26-21-27(37)35-29(41)38(25-15(4)32-13-33-23(25)14(2)3)28(21)34-24(22(26)30)20-17(31)7-6-8-18(20)39/h2*5-8,13-14,16,39H,1,9-12H2,2-4H3/t2*16-/m11/s1
• InChIKey: GGPHPQXAZFTXGX-RWVWGXEFSA-N
• XLogP: 7.53
• TPSA: 253.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.06
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 167573873) is (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is GGPHPQXAZFTXGX-RWVWGXEFSA-N. The full InChI is InChI=1S/2C29H27ClFN7O4/c2*1-5-19(40)36-9-10-37-16(11-36)12-42-26-21-27(37)35-29(41)38(25-15(4)32-13-33-23(25)14(2)3)28(21)34-24(22(26)30)20-17(31)7-6-8-18(20)39/h2*5-8,13-14,16,39H,1,9-12H2,2-4H3/t2*16-/m11/s1.

What are the key properties of (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

(7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 1184.06 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-chloro-12-(2-fluoro-6-hydroxyphenyl)-15-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 167573873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).