3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile

C31H27F2N7O3 — CID 164839950

About 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile

3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile (PubChem CID 164839950) has the molecular formula C31H27F2N7O3 and a molecular weight of 583.60 g/mol. Its IUPAC name is 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile
• PubChem CID: 164839950
• Molecular Formula: C31H27F2N7O3
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.21
• IUPAC Name: 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(F)cccc5C#N)c(F)c(c34)OC[C@H]2C1
• InChI: InChI=1S/C31H27F2N7O3/c1-5-21(41)38-11-12-39-19(14-38)15-43-28-23-29(39)37-31(42)40(27-17(4)9-10-35-25(27)16(2)3)30(23)36-26(24(28)33)22-18(13-34)7-6-8-20(22)32/h5-10,16,19H,1,11-12,14-15H2,2-4H3/t19-/m1/s1
• InChIKey: HJYZYDXGUXPLLX-LJQANCHMSA-N
• XLogP: 4.02
• TPSA: 117.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	4.02
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 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile?

The IUPAC name of 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile (CID 164839950) is 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile.

What is the SMILES notation for 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile?

The canonical SMILES for 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(F)cccc5C#N)c(F)c(c34)OC[C@H]2C1.

What is the InChIKey of 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile?

The InChIKey is HJYZYDXGUXPLLX-LJQANCHMSA-N. The full InChI is InChI=1S/C31H27F2N7O3/c1-5-21(41)38-11-12-39-19(14-38)15-43-28-23-29(39)37-31(42)40(27-17(4)9-10-35-25(27)16(2)3)30(23)36-26(24(28)33)22-18(13-34)7-6-8-20(22)32/h5-10,16,19H,1,11-12,14-15H2,2-4H3/t19-/m1/s1.

What are the key properties of 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile?

3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile has a molecular weight of 583.60 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[(7R)-11-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-16-oxo-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-12-yl]benzonitrile is sourced from PubChem (CID 164839950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).