(2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

C37H37F6N7O6 — CID 176919808

About (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate

(2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (PubChem CID 176919808) has the molecular formula C37H37F6N7O6 and a molecular weight of 789.73 g/mol. Its IUPAC name is (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

Molecular Properties

• Compound Name: (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• PubChem CID: 176919808
• Molecular Formula: C37H37F6N7O6
• Molecular Weight: 789.73 g/mol
• Exact Mass: 789.27
• IUPAC Name: (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
• SMILES: C=C1C[C@@H]2CN(C(=O)OCc3coc(=O)o3)[C@H](CC)CN2c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c1c23
• InChI: InChI=1S/C37H37F6N7O6/c1-4-20-12-49-21(13-50(20)34(51)53-14-22-15-54-35(52)56-22)8-17(2)24-25-31(29(40)26(28(24)39)30-27(37(41,42)43)18(3)9-23(44)45-30)46-33(47-32(25)49)55-16-36-6-5-7-48(36)11-19(38)10-36/h9,15,19-21H,2,4-8,10-14,16H2,1,3H3,(H2,44,45)/t19-,20-,21-,36+/m1/s1
• InChIKey: KBZGMHZHKOJSFU-RUZFBZPUSA-N
• XLogP: 6.40
• TPSA: 153.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.73
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The IUPAC name of (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate (CID 176919808) is (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate.

What is the SMILES notation for (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The canonical SMILES for (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is C=C1C[C@@H]2CN(C(=O)OCc3coc(=O)o3)[C@H](CC)CN2c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(F)c1c23.

What is the InChIKey of (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

The InChIKey is KBZGMHZHKOJSFU-RUZFBZPUSA-N. The full InChI is InChI=1S/C37H37F6N7O6/c1-4-20-12-49-21(13-50(20)34(51)53-14-22-15-54-35(52)56-22)8-17(2)24-25-31(29(40)26(28(24)39)30-27(37(41,42)43)18(3)9-23(44)45-30)46-33(47-32(25)49)55-16-36-6-5-7-48(36)11-19(38)10-36/h9,15,19-21H,2,4-8,10-14,16H2,1,3H3,(H2,44,45)/t19-,20-,21-,36+/m1/s1.

What are the key properties of (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate?

(2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate has a molecular weight of 789.73 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-oxo-1,3-dioxol-4-yl)methyl (4R,7R)-12-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methylidene-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate is sourced from PubChem (CID 176919808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).