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

C30H28F2N6O4 — CID 167409749

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

(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167409749) has the molecular formula C30H28F2N6O4 and a molecular weight of 574.59 g/mol. Its IUPAC name is (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167409749
• Molecular Formula: C30H28F2N6O4
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.21
• IUPAC Name: (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)OC[C@H]2C1
• InChI: InChI=1S/C30H28F2N6O4/c1-5-22(40)36-9-10-37-17(12-36)13-42-28-27(37)18-11-20(32)25(23-19(31)7-6-8-21(23)39)35-29(18)38(30(28)41)26-16(4)33-14-34-24(26)15(2)3/h5-8,11,14-15,17,39H,1,9-10,12-13H2,2-4H3/t17-/m1/s1
• InChIKey: IHMFMUMAJXUDPC-QGZVFWFLSA-N
• XLogP: 3.85
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
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 (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167409749) is (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

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

The canonical SMILES for (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CCN2c3c(c(=O)n(-c4c(C)ncnc4C(C)C)c4nc(-c5c(O)cccc5F)c(F)cc34)OC[C@H]2C1.

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

The InChIKey is IHMFMUMAJXUDPC-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H28F2N6O4/c1-5-22(40)36-9-10-37-17(12-36)13-42-28-27(37)18-11-20(32)25(23-19(31)7-6-8-21(23)39)35-29(18)38(30(28)41)26-16(4)33-14-34-24(26)15(2)3/h5-8,11,14-15,17,39H,1,9-10,12-13H2,2-4H3/t17-/m1/s1.

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

(7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 574.59 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-5-prop-2-enoyl-9-oxa-2,5,12,14-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167409749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).