[(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] 8-azabicyclo[3.2.1]octane-8-carboxylate

C43H49F2N7O5 — CID 177327473

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] 8-azabicyclo[3.2.1]octane-8-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] 8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 177327473) has the molecular formula C43H49F2N7O5 and a molecular weight of 781.90 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] 8-azabicyclo[3.2.1]octane-8-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] 8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 177327473
• Molecular Formula: C43H49F2N7O5
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.38
• 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] 8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3C4CCCC3CC4)cc3cccc(c13)CCCOC(=O)N2
• InChI: InChI=1S/C43H49F2N7O5/c1-42-14-5-16-50(24-42)38-33-22-46-36(35(45)37(33)47-39(48-38)56-25-43-15-6-17-51(43)23-28(44)21-43)32-20-31(57-41(54)52-29-10-3-11-30(52)13-12-29)19-27-8-2-7-26(34(27)32)9-4-18-55-40(53)49-42/h2,7-8,19-20,22,28-30H,3-6,9-18,21,23-25H2,1H3,(H,49,53)/t28-,29?,30?,42-,43+/m1/s1
• InChIKey: TWSRACSYWNRDGH-GYRSOTMPSA-N
• XLogP: 7.49
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.90
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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] 8-azabicyclo[3.2.1]octane-8-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] 8-azabicyclo[3.2.1]octane-8-carboxylate (CID 177327473) 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] 8-azabicyclo[3.2.1]octane-8-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] 8-azabicyclo[3.2.1]octane-8-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] 8-azabicyclo[3.2.1]octane-8-carboxylate is C[C@@]12CCCN(C1)c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc13)-c1cc(OC(=O)N3C4CCCC3CC4)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] 8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is TWSRACSYWNRDGH-GYRSOTMPSA-N. The full InChI is InChI=1S/C43H49F2N7O5/c1-42-14-5-16-50(24-42)38-33-22-46-36(35(45)37(33)47-39(48-38)56-25-43-15-6-17-51(43)23-28(44)21-43)32-20-31(57-41(54)52-29-10-3-11-30(52)13-12-29)19-27-8-2-7-26(34(27)32)9-4-18-55-40(53)49-42/h2,7-8,19-20,22,28-30H,3-6,9-18,21,23-25H2,1H3,(H,49,53)/t28-,29?,30?,42-,43+/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] 8-azabicyclo[3.2.1]octane-8-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] 8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 781.90 g/mol, XLogP of 7.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 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] 8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 177327473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).