tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

C28H35ClF2N6O4 — CID 169315328

About tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate

tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (PubChem CID 169315328) has the molecular formula C28H35ClF2N6O4 and a molecular weight of 593.08 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
• PubChem CID: 169315328
• Molecular Formula: C28H35ClF2N6O4
• Molecular Weight: 593.08 g/mol
• Exact Mass: 592.24
• IUPAC Name: tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1CCOc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2
• InChI: InChI=1S/C28H35ClF2N6O4/c1-27(2,3)41-26(38)37-16-5-6-18(37)17-7-10-39-24-19-21(20(31)22(29)33-24)32-25(34-23(19)36(17)13-16)40-14-28-8-4-9-35(28)12-15(30)11-28/h15-18H,4-14H2,1-3H3/t15-,16-,17-,18+,28+/m1/s1
• InChIKey: DXSATTJJCBHLQC-JWMUSYCKSA-N
• XLogP: 4.51
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.08
LogP ≤ 5	4.51
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 (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate (CID 169315328) is tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H]1CCOc3nc(Cl)c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(c34)N1C2.

What is the InChIKey of tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

The InChIKey is DXSATTJJCBHLQC-JWMUSYCKSA-N. The full InChI is InChI=1S/C28H35ClF2N6O4/c1-27(2,3)41-26(38)37-16-5-6-18(37)17-7-10-39-24-19-21(20(31)22(29)33-24)32-25(34-23(19)36(17)13-16)40-14-28-8-4-9-35(28)12-15(30)11-28/h15-18H,4-14H2,1-3H3/t15-,16-,17-,18+,28+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate?

tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate has a molecular weight of 593.08 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-14-chloro-15-fluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-11-oxa-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12,14,16(20),17-pentaene-21-carboxylate is sourced from PubChem (CID 169315328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).