tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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

C24H27ClFN7O4 — CID 164839789

About tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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 164839789) has the molecular formula C24H27ClFN7O4 and a molecular weight of 531.98 g/mol. Its IUPAC name is tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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: 164839789
• Molecular Formula: C24H27ClFN7O4
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.18
• IUPAC Name: tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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: CC(C)c1nccnc1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C24H27ClFN7O4/c1-12(2)16-21(28-7-6-27-16)33-20-14-17(15(26)18(25)29-20)36-11-13-10-31(23(35)37-24(3,4)5)8-9-32(13)19(14)30-22(33)34/h6-7,12-13H,8-11H2,1-5H3/t13-/m1/s1
• InChIKey: CMRATZZZQYLHHW-CYBMUJFWSA-N
• XLogP: 3.30
• TPSA: 115.57 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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 164839789) is tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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 CC(C)c1nccnc1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21.

What is the InChIKey of tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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 CMRATZZZQYLHHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27ClFN7O4/c1-12(2)16-21(28-7-6-27-16)33-20-14-17(15(26)18(25)29-20)36-11-13-10-31(23(35)37-24(3,4)5)8-9-32(13)19(14)30-22(33)34/h6-7,12-13H,8-11H2,1-5H3/t13-/m1/s1.

What are the key properties of tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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 531.98 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-12-chloro-11-fluoro-16-oxo-15-(3-propan-2-ylpyrazin-2-yl)-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 164839789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).