15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C35H42ClF2N7 — CID 170957217

About 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 170957217) has the molecular formula C35H42ClF2N7 and a molecular weight of 634.22 g/mol. Its IUPAC name is 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 170957217
• Molecular Formula: C35H42ClF2N7
• Molecular Weight: 634.22 g/mol
• Exact Mass: 633.32
• IUPAC Name: 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CCc1nc2c3cnc(c(F)c3n1)-c1cc(C)cc(Cl)c1CCCC1=NC(=NC1)CC1CCCN2C1.FC1CC2CCCN2C1
• InChI: InChI=1S/C28H30ClFN6.C7H12FN/c1-3-23-34-27-21-14-32-26(25(27)30)20-10-16(2)11-22(29)19(20)8-4-7-18-13-31-24(33-18)12-17-6-5-9-36(15-17)28(21)35-23;8-6-4-7-2-1-3-9(7)5-6/h10-11,14,17H,3-9,12-13,15H2,1-2H3;6-7H,1-5H2
• InChIKey: OICUWYVAYUARKA-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 69.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.22
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 170957217) is 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CCc1nc2c3cnc(c(F)c3n1)-c1cc(C)cc(Cl)c1CCCC1=NC(=NC1)CC1CCCN2C1.FC1CC2CCCN2C1.

What is the InChIKey of 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is OICUWYVAYUARKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6.C7H12FN/c1-3-23-34-27-21-14-32-26(25(27)30)20-10-16(2)11-22(29)19(20)8-4-7-18-13-31-24(33-18)12-17-6-5-9-36(15-17)28(21)35-23;8-6-4-7-2-1-3-9(7)5-6/h10-11,14,17H,3-9,12-13,15H2,1-2H3;6-7H,1-5H2.

What are the key properties of 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 634.22 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-chloro-4-ethyl-31-fluoro-13-methyl-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-decaene;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 170957217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).