tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C39H42F4N6O6 — CID 171472024

About tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 171472024) has the molecular formula C39H42F4N6O6 and a molecular weight of 766.79 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 171472024
• Molecular Formula: C39H42F4N6O6
• Molecular Weight: 766.79 g/mol
• Exact Mass: 766.31
• IUPAC Name: tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: COCOc1cc(-c2nc3c4c(nc(OC[C@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@@H]([C@@H]2CO3)N4C(=O)OC(C)(C)C)c2c(F)c(F)ccc2c1
• InChI: InChI=1S/C39H42F4N6O6/c1-38(2,3)55-37(50)49-22-7-9-26(49)27-17-52-35-29-33(45-36(46-34(29)48(27)16-22)53-18-39-10-5-11-47(39)15-21(40)14-39)31(43)32(44-35)24-13-23(54-19-51-4)12-20-6-8-25(41)30(42)28(20)24/h6,8,12-13,21-22,26-27H,5,7,9-11,14-19H2,1-4H3/t21-,22-,26+,27+,39-/m1/s1
• InChIKey: NOZDPNRPZPSBJE-SESSWPFVSA-N
• XLogP: 6.55
• TPSA: 111.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.79
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 171472024) is tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is COCOc1cc(-c2nc3c4c(nc(OC[C@]56CCCN5C[C@H](F)C6)nc4c2F)N2C[C@H]4CC[C@@H]([C@@H]2CO3)N4C(=O)OC(C)(C)C)c2c(F)c(F)ccc2c1.

What is the InChIKey of tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is NOZDPNRPZPSBJE-SESSWPFVSA-N. The full InChI is InChI=1S/C39H42F4N6O6/c1-38(2,3)55-37(50)49-22-7-9-26(49)27-17-52-35-29-33(45-36(46-34(29)48(27)16-22)53-18-39-10-5-11-47(39)15-21(40)14-39)31(43)32(44-35)24-13-23(54-19-51-4)12-20-6-8-25(41)30(42)28(20)24/h6,8,12-13,21-22,26-27H,5,7,9-11,14-19H2,1-4H3/t21-,22-,26+,27+,39-/m1/s1.

What are the key properties of tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 766.79 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R)-13-[7,8-difluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 171472024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).