tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C28H35ClF2N6O3 — CID 169315727

About tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169315727) has the molecular formula C28H35ClF2N6O3 and a molecular weight of 577.08 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 169315727
• Molecular Formula: C28H35ClF2N6O3
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.24
• IUPAC Name: tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1CCc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2
• InChI: InChI=1S/C28H35ClF2N6O3/c1-27(2,3)40-26(38)37-16-5-7-19(37)18-8-6-17-20-22(21(31)23(29)32-17)33-25(34-24(20)36(18)13-16)39-14-28-9-4-10-35(28)12-15(30)11-28/h15-16,18-19H,4-14H2,1-3H3/t15-,16-,18-,19+,28+/m1/s1
• InChIKey: PYSHSFQNNKPDJP-DAEDEZCOSA-N
• XLogP: 4.68
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169315727) is tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1CCc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2.

What is the InChIKey of tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is PYSHSFQNNKPDJP-DAEDEZCOSA-N. The full InChI is InChI=1S/C28H35ClF2N6O3/c1-27(2,3)40-26(38)37-16-5-7-19(37)18-8-6-17-20-22(21(31)23(29)32-17)33-25(34-24(20)36(18)13-16)39-14-28-9-4-10-35(28)12-15(30)11-28/h15-16,18-19H,4-14H2,1-3H3/t15-,16-,18-,19+,28+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 577.08 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-13-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 169315727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).