tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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

C26H28ClFN6O4 — CID 164840002

About tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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 164840002) has the molecular formula C26H28ClFN6O4 and a molecular weight of 543.00 g/mol. Its IUPAC name is tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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: 164840002
• Molecular Formula: C26H28ClFN6O4
• Molecular Weight: 543.00 g/mol
• Exact Mass: 542.18
• IUPAC Name: tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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: Cc1ccnc(C2CC2)c1-n1c(=O)nc2c3c(c(F)c(Cl)nc31)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN21
• InChI: InChI=1S/C26H28ClFN6O4/c1-13-7-8-29-18(14-5-6-14)19(13)34-23-16-20(17(28)21(27)30-23)37-12-15-11-32(25(36)38-26(2,3)4)9-10-33(15)22(16)31-24(34)35/h7-8,14-15H,5-6,9-12H2,1-4H3/t15-/m1/s1
• InChIKey: RAVADXTVBQMKQL-OAHLLOKOSA-N
• XLogP: 3.97
• TPSA: 102.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.00
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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 164840002) is tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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 Cc1ccnc(C2CC2)c1-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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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 RAVADXTVBQMKQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H28ClFN6O4/c1-13-7-8-29-18(14-5-6-14)19(13)34-23-16-20(17(28)21(27)30-23)37-12-15-11-32(25(36)38-26(2,3)4)9-10-33(15)22(16)31-24(34)35/h7-8,14-15H,5-6,9-12H2,1-4H3/t15-/m1/s1.

What are the key properties of tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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 543.00 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-12-chloro-15-(2-cyclopropyl-4-methyl-3-pyridinyl)-11-fluoro-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 164840002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).