tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

C26H31ClFN7O5 — CID 164839883

About tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate

tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (PubChem CID 164839883) has the molecular formula C26H31ClFN7O5 and a molecular weight of 576.03 g/mol. Its IUPAC name is tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
• PubChem CID: 164839883
• Molecular Formula: C26H31ClFN7O5
• Molecular Weight: 576.03 g/mol
• Exact Mass: 575.21
• IUPAC Name: tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate
• SMILES: COc1nc(C)c(-n2c(=O)nc3c4c(c(F)c(Cl)nc42)OC[C@H]2CN(C(=O)OC(C)(C)C)CCN32)c(C(C)C)n1
• InChI: InChI=1S/C26H31ClFN7O5/c1-12(2)17-18(13(3)29-23(30-17)38-7)35-22-15-19(16(28)20(27)31-22)39-11-14-10-33(25(37)40-26(4,5)6)8-9-34(14)21(15)32-24(35)36/h12,14H,8-11H2,1-7H3/t14-/m1/s1
• InChIKey: VRDPBCNAANODHY-CQSZACIVSA-N
• XLogP: 3.62
• TPSA: 124.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.03
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The IUPAC name of tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate (CID 164839883) is tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate.

What is the SMILES notation for tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The canonical SMILES for tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is COc1nc(C)c(-n2c(=O)nc3c4c(c(F)c(Cl)nc42)OC[C@H]2CN(C(=O)OC(C)(C)C)CCN32)c(C(C)C)n1.

What is the InChIKey of tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

The InChIKey is VRDPBCNAANODHY-CQSZACIVSA-N. The full InChI is InChI=1S/C26H31ClFN7O5/c1-12(2)17-18(13(3)29-23(30-17)38-7)35-22-15-19(16(28)20(27)31-22)39-11-14-10-33(25(37)40-26(4,5)6)8-9-34(14)21(15)32-24(35)36/h12,14H,8-11H2,1-7H3/t14-/m1/s1.

What are the key properties of tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate?

tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate has a molecular weight of 576.03 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-12-chloro-11-fluoro-15-(2-methoxy-4-methyl-6-propan-2-ylpyrimidin-5-yl)-16-oxo-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraene-5-carboxylate is sourced from PubChem (CID 164839883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).