(4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C32H31F2N5O3 — CID 166056678

About (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

(4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166056678) has the molecular formula C32H31F2N5O3 and a molecular weight of 571.63 g/mol. Its IUPAC name is (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 166056678
• Molecular Formula: C32H31F2N5O3
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1C[C@@H]2CNc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2C[C@H]1C
• InChI: InChI=1S/C32H31F2N5O3/c1-5-26(41)37-16-19-14-35-29-30(38(19)15-18(37)4)21-13-23(34)28(27-22(33)10-8-12-25(27)40)36-31(21)39(32(29)42)24-11-7-6-9-20(24)17(2)3/h5-13,17-19,35,40H,1,14-16H2,2-4H3/t18-,19+/m1/s1
• InChIKey: XIUUOIHBIPPXEE-MOPGFXCFSA-N
• XLogP: 5.18
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166056678) is (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1C[C@@H]2CNc3c(c4cc(F)c(-c5c(O)cccc5F)nc4n(-c4ccccc4C(C)C)c3=O)N2C[C@H]1C.

What is the InChIKey of (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is XIUUOIHBIPPXEE-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H31F2N5O3/c1-5-26(41)37-16-19-14-35-29-30(38(19)15-18(37)4)21-13-23(34)28(27-22(33)10-8-12-25(27)40)36-31(21)39(32(29)42)24-11-7-6-9-20(24)17(2)3/h5-13,17-19,35,40H,1,14-16H2,2-4H3/t18-,19+/m1/s1.

What are the key properties of (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

(4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 571.63 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(2-propan-2-ylphenyl)-5-prop-2-enoyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166056678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).