(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H31FN4O4 — CID 155460231

About (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 155460231) has the molecular formula C32H31FN4O4 and a molecular weight of 554.62 g/mol. Its IUPAC name is (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 155460231
• Molecular Formula: C32H31FN4O4
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.23
• IUPAC Name: (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: C=CC(=O)N1C[C@H]2COc3cc(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3ccccc3C(C)C)N2C[C@H]1C
• InChI: InChI=1S/C32H31FN4O4/c1-5-28(39)35-16-21-17-41-27-14-20(29-23(33)10-8-12-26(29)38)13-25-30(27)31(36(21)15-19(35)4)34-32(40)37(25)24-11-7-6-9-22(24)18(2)3/h5-14,18-19,21,38H,1,15-17H2,2-4H3/t19-,21+/m1/s1
• InChIKey: IFBKMDRRCONVGJ-CTNGQTDRSA-N
• XLogP: 5.00
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 155460231) is (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1C[C@H]2COc3cc(-c4c(O)cccc4F)cc4c3c(nc(=O)n4-c3ccccc3C(C)C)N2C[C@H]1C.

What is the InChIKey of (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is IFBKMDRRCONVGJ-CTNGQTDRSA-N. The full InChI is InChI=1S/C32H31FN4O4/c1-5-28(39)35-16-21-17-41-27-14-20(29-23(33)10-8-12-26(29)38)13-25-30(27)31(36(21)15-19(35)4)34-32(40)37(25)24-11-7-6-9-22(24)18(2)3/h5-14,18-19,21,38H,1,15-17H2,2-4H3/t19-,21+/m1/s1.

What are the key properties of (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

(4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 554.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-12-(2-fluoro-6-hydroxyphenyl)-4-methyl-15-(2-propan-2-ylphenyl)-5-prop-2-enoyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 155460231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).