(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate

C66H67F2N11O10 — CID 167578884

About (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate

(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate (PubChem CID 167578884) has the molecular formula C66H67F2N11O10 and a molecular weight of 1212.32 g/mol. Its IUPAC name is (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate.

Molecular Properties

• Compound Name: (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate
• PubChem CID: 167578884
• Molecular Formula: C66H67F2N11O10
• Molecular Weight: 1212.32 g/mol
• Exact Mass: 1211.50
• IUPAC Name: (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(C)c(c34)OC[C@H]2C1.C=CC(=O)OC(=O)C=C.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(C)c(-c4c(O)cccc4F)nc31)OC[C@H]1CCCCN21
• InChI: InChI=1S/C31H31FN6O4.C29H30FN5O3.C6H6O3/c1-6-22(40)36-12-13-37-19(14-36)15-42-28-18(5)26(23-20(32)8-7-9-21(23)39)34-30-24(28)29(37)35-31(41)38(30)27-17(4)10-11-33-25(27)16(2)3;1-15(2)23-25(16(3)11-12-31-23)35-28-22-26(17(4)24(32-28)21-19(30)9-7-10-20(21)36)38-14-18-8-5-6-13-34(18)27(22)33-29(35)37;1-3-5(7)9-6(8)4-2/h6-11,16,19,39H,1,12-15H2,2-5H3;7,9-12,15,18,36H,5-6,8,13-14H2,1-4H3;3-4H,1-2H2/t19-;18-;/m11./s1
• InChIKey: GXDXHFWVEGKJCX-YFWBCSABSA-N
• XLogP: 9.63
• TPSA: 250.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.32
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate?

The IUPAC name of (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate (CID 167578884) is (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate.

What is the SMILES notation for (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate?

The canonical SMILES for (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4nc(-c5c(O)cccc5F)c(C)c(c34)OC[C@H]2C1.C=CC(=O)OC(=O)C=C.Cc1ccnc(C(C)C)c1-n1c(=O)nc2c3c(c(C)c(-c4c(O)cccc4F)nc31)OC[C@H]1CCCCN21.

What is the InChIKey of (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate?

The InChIKey is GXDXHFWVEGKJCX-YFWBCSABSA-N. The full InChI is InChI=1S/C31H31FN6O4.C29H30FN5O3.C6H6O3/c1-6-22(40)36-12-13-37-19(14-36)15-42-28-18(5)26(23-20(32)8-7-9-21(23)39)34-30-24(28)29(37)35-31(41)38(30)27-17(4)10-11-33-25(27)16(2)3;1-15(2)23-25(16(3)11-12-31-23)35-28-22-26(17(4)24(32-28)21-19(30)9-7-10-20(21)36)38-14-18-8-5-6-13-34(18)27(22)33-29(35)37;1-3-5(7)9-6(8)4-2/h6-11,16,19,39H,1,12-15H2,2-5H3;7,9-12,15,18,36H,5-6,8,13-14H2,1-4H3;3-4H,1-2H2/t19-;18-;/m11./s1.

What are the key properties of (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate?

(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate has a molecular weight of 1212.32 g/mol, XLogP of 9.63, 9 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9-oxa-2,13,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one;(7R)-12-(2-fluoro-6-hydroxyphenyl)-11-methyl-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),10,12,14(18)-tetraen-16-one;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 167578884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).