(7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

C30H28F2N6O3 — CID 164839866

About (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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

(7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 164839866) has the molecular formula C30H28F2N6O3 and a molecular weight of 558.59 g/mol. Its IUPAC name is (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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: 164839866
• Molecular Formula: C30H28F2N6O3
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.22
• IUPAC Name: (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc4C(C)C)c4nc(-c5ccccc5F)c(F)c(c34)OC[C@@H]2C1
• InChI: InChI=1S/C30H28F2N6O3/c1-5-21(39)36-12-13-37-18(14-36)15-41-27-22-28(37)35-30(40)38(26-17(4)10-11-33-24(26)16(2)3)29(22)34-25(23(27)32)19-8-6-7-9-20(19)31/h5-11,16,18H,1,12-15H2,2-4H3/t18-/m0/s1
• InChIKey: WDBOCSNBIRSTRO-SFHVURJKSA-N
• XLogP: 4.15
• TPSA: 93.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 164839866) is (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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)ccnc4C(C)C)c4nc(-c5ccccc5F)c(F)c(c34)OC[C@@H]2C1.

What is the InChIKey of (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 WDBOCSNBIRSTRO-SFHVURJKSA-N. The full InChI is InChI=1S/C30H28F2N6O3/c1-5-21(39)36-12-13-37-18(14-36)15-41-27-22-28(37)35-30(40)38(26-17(4)10-11-33-24(26)16(2)3)29(22)34-25(23(27)32)19-8-6-7-9-20(19)31/h5-11,16,18H,1,12-15H2,2-4H3/t18-/m0/s1.

What are the key properties of (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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?

(7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 558.59 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-11-fluoro-12-(2-fluorophenyl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-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 164839866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).