(7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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

C31H27ClFN7O3 — CID 164839701

About (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839701) has the molecular formula C31H27ClFN7O3 and a molecular weight of 600.05 g/mol. Its IUPAC name is (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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: 164839701
• Molecular Formula: C31H27ClFN7O3
• Molecular Weight: 600.05 g/mol
• Exact Mass: 599.18
• IUPAC Name: (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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(C5CC5)ncnc4C4CC4)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
• InChI: InChI=1S/C31H27ClFN7O3/c1-2-21(41)38-11-12-39-18(13-38)14-43-28-22-29(39)37-31(42)40(27-24(16-7-8-16)34-15-35-25(27)17-9-10-17)30(22)36-26(23(28)32)19-5-3-4-6-20(19)33/h2-6,15-18H,1,7-14H2/t18-/m1/s1
• InChIKey: RWILNTQIPRCLNN-GOSISDBHSA-N
• XLogP: 4.38
• TPSA: 106.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.05
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839701) is (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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(C5CC5)ncnc4C4CC4)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 RWILNTQIPRCLNN-GOSISDBHSA-N. The full InChI is InChI=1S/C31H27ClFN7O3/c1-2-21(41)38-11-12-39-18(13-38)14-43-28-22-29(39)37-31(42)40(27-24(16-7-8-16)34-15-35-25(27)17-9-10-17)30(22)36-26(23(28)32)19-5-3-4-6-20(19)33/h2-6,15-18H,1,7-14H2/t18-/m1/s1.

What are the key properties of (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 600.05 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-chloro-15-(4,6-dicyclopropylpyrimidin-5-yl)-12-(2-fluorophenyl)-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 164839701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).