[(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate

C41H45F2N7O6 — CID 177327259

About [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate

[(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 177327259) has the molecular formula C41H45F2N7O6 and a molecular weight of 769.85 g/mol. Its IUPAC name is [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 177327259
• Molecular Formula: C41H45F2N7O6
• Molecular Weight: 769.85 g/mol
• Exact Mass: 769.34
• IUPAC Name: [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3C4COCC3C4)cc3cccc(c13)CCCOC(=O)N2
• InChI: InChI=1S/C41H45F2N7O6/c1-40-9-4-11-48(22-40)36-31-18-44-34(33(43)35(31)45-37(46-36)55-23-41-10-5-12-49(41)19-26(42)17-41)30-16-29(56-39(52)50-27-15-28(50)21-53-20-27)14-25-7-2-6-24(32(25)30)8-3-13-54-38(51)47-40/h2,6-7,14,16,18,26-28H,3-5,8-13,15,17,19-23H2,1H3,(H,47,51)/t26-,27?,28?,40-,41+/m1/s1
• InChIKey: FTNIAXXMIMJJKD-WGNSQJSFSA-N
• XLogP: 5.94
• TPSA: 131.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.85
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate (CID 177327259) is [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate is C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3C4COCC3C4)cc3cccc(c13)CCCOC(=O)N2.

What is the InChIKey of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is FTNIAXXMIMJJKD-WGNSQJSFSA-N. The full InChI is InChI=1S/C41H45F2N7O6/c1-40-9-4-11-48(22-40)36-31-18-44-34(33(43)35(31)45-37(46-36)55-23-41-10-5-12-49(41)19-26(42)17-41)30-16-29(56-39(52)50-27-15-28(50)21-53-20-27)14-25-7-2-6-24(32(25)30)8-3-13-54-38(51)47-40/h2,6-7,14,16,18,26-28H,3-5,8-13,15,17,19-23H2,1H3,(H,47,51)/t26-,27?,28?,40-,41+/m1/s1.

What are the key properties of [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate?

[(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 769.85 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(15R)-32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-oxa-6-azabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 177327259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).