32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one

C33H32F2N6O4 — CID 177326072

About 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one

32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one (PubChem CID 177326072) has the molecular formula C33H32F2N6O4 and a molecular weight of 614.65 g/mol. Its IUPAC name is 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one.

Molecular Properties

• Compound Name: 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one
• PubChem CID: 177326072
• Molecular Formula: C33H32F2N6O4
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.25
• IUPAC Name: 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one
• SMILES: O=C1NC2=COCCN(C2)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2cccc3cccc(c23)CCO1
• InChI: InChI=1S/C33H32F2N6O4/c34-22-14-33(9-3-10-41(33)16-22)19-45-31-38-29-25-15-36-28(27(29)35)24-7-2-6-20-4-1-5-21(26(20)24)8-12-44-32(42)37-23-17-40(30(25)39-31)11-13-43-18-23/h1-2,4-7,15,18,22H,3,8-14,16-17,19H2,(H,37,42)/t22-,33+/m1/s1
• InChIKey: UIGZPDQFHURJME-NBLPZQPVSA-N
• XLogP: 4.90
• TPSA: 101.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one?

The IUPAC name of 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one (CID 177326072) is 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one.

What is the SMILES notation for 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one?

The canonical SMILES for 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one is O=C1NC2=COCCN(C2)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(ncc23)-c2cccc3cccc(c23)CCO1.

What is the InChIKey of 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one?

The InChIKey is UIGZPDQFHURJME-NBLPZQPVSA-N. The full InChI is InChI=1S/C33H32F2N6O4/c34-22-14-33(9-3-10-41(33)16-22)19-45-31-38-29-25-15-36-28(27(29)35)24-7-2-6-20-4-1-5-21(26(20)24)8-12-44-32(42)37-23-17-40(30(25)39-31)11-13-43-18-23/h1-2,4-7,15,18,22H,3,8-14,16-17,19H2,(H,37,42)/t22-,33+/m1/s1.

What are the key properties of 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one?

32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one has a molecular weight of 614.65 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 32-fluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-14,19-dioxa-3,7,9,11,17-pentazahexacyclo[20.7.1.12,6.111,16.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,15,22,24,26(30),27-undecaen-18-one is sourced from PubChem (CID 177326072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).