(7R)-11-chloro-12-(2-fluorophenyl)-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

C87H81Cl3F3N21O9 — CID 167649130

About (7R)-11-chloro-12-(2-fluorophenyl)-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-fluorophenyl)-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 167649130) has the molecular formula C87H81Cl3F3N21O9 and a molecular weight of 1728.10 g/mol. Its IUPAC name is (7R)-11-chloro-12-(2-fluorophenyl)-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-fluorophenyl)-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: 167649130
• Molecular Formula: C87H81Cl3F3N21O9
• Molecular Weight: 1728.10 g/mol
• Exact Mass: 1725.55
• IUPAC Name: (7R)-11-chloro-12-(2-fluorophenyl)-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(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
• InChI: InChI=1S/3C29H27ClFN7O3/c3*1-5-20(39)36-10-11-37-17(12-36)13-41-26-21-27(37)35-29(40)38(25-16(4)32-14-33-23(25)15(2)3)28(21)34-24(22(26)30)18-8-6-7-9-19(18)31/h3*5-9,14-15,17H,1,10-13H2,2-4H3/t3*17-/m111/s1
• InChIKey: QHWJFUSWADLGLW-IGNMMOLZSA-N
• XLogP: 12.17
• TPSA: 319.02 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.10
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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-fluorophenyl)-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-fluorophenyl)-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 167649130) is (7R)-11-chloro-12-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-chloro-12-(2-fluorophenyl)-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 QHWJFUSWADLGLW-IGNMMOLZSA-N. The full InChI is InChI=1S/3C29H27ClFN7O3/c3*1-5-20(39)36-10-11-37-17(12-36)13-41-26-21-27(37)35-29(40)38(25-16(4)32-14-33-23(25)15(2)3)28(21)34-24(22(26)30)18-8-6-7-9-19(18)31/h3*5-9,14-15,17H,1,10-13H2,2-4H3/t3*17-/m111/s1.

What are the key properties of (7R)-11-chloro-12-(2-fluorophenyl)-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-fluorophenyl)-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 1728.10 g/mol, XLogP of 12.17, 12 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-chloro-12-(2-fluorophenyl)-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 167649130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).