15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol

C32H34ClF2N7O3 — CID 170957208

About 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol

15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol (PubChem CID 170957208) has the molecular formula C32H34ClF2N7O3 and a molecular weight of 638.12 g/mol. Its IUPAC name is 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol.

Molecular Properties

• Compound Name: 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol
• PubChem CID: 170957208
• Molecular Formula: C32H34ClF2N7O3
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.24
• IUPAC Name: 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol
• SMILES: Oc1cc(Cl)c2c(c1)-c1ncc3c(nc(OCC45CCCN4CC(F)C5)nc3c1F)N1CCCC(Cc3noc(n3)CCC2)C1
• InChI: InChI=1S/C32H34ClF2N7O3/c33-24-12-20(43)11-22-21(24)5-1-6-26-37-25(40-45-26)10-18-4-2-8-41(15-18)30-23-14-36-28(22)27(35)29(23)38-31(39-30)44-17-32-7-3-9-42(32)16-19(34)13-32/h11-12,14,18-19,43H,1-10,13,15-17H2
• InChIKey: IZZCWBGRTZUGDE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 113.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol?

The IUPAC name of 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol (CID 170957208) is 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol.

What is the SMILES notation for 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol?

The canonical SMILES for 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol is Oc1cc(Cl)c2c(c1)-c1ncc3c(nc(OCC45CCCN4CC(F)C5)nc3c1F)N1CCCC(Cc3noc(n3)CCC2)C1.

What is the InChIKey of 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol?

The InChIKey is IZZCWBGRTZUGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N7O3/c33-24-12-20(43)11-22-21(24)5-1-6-26-37-25(40-45-26)10-18-4-2-8-41(15-18)30-23-14-36-28(22)27(35)29(23)38-31(39-30)44-17-32-7-3-9-42(32)16-19(34)13-32/h11-12,14,18-19,43H,1-10,13,15-17H2.

What are the key properties of 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol?

15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol has a molecular weight of 638.12 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-31-fluoro-4-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-21-oxa-1,3,5,9,22,30-hexazahexacyclo[23.3.1.16,10.120,23.02,7.011,16]hentriaconta-2,4,6(31),7,9,11(16),12,14,20(30),22-decaen-13-ol is sourced from PubChem (CID 170957208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).