21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene

C41H31FN4O — CID 140955168

About 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene

21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene (PubChem CID 140955168) has the molecular formula C41H31FN4O and a molecular weight of 614.72 g/mol. Its IUPAC name is 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
• PubChem CID: 140955168
• Molecular Formula: C41H31FN4O
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.25
• IUPAC Name: 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene
• SMILES: Cn1c(-c2cccc(C(F)c3cccc(N4c5ncccc5C(C)(C)c5ccc6c(oc7ccccc76)c54)c3)c2)nc2ccccc21
• InChI: InChI=1S/C41H31FN4O/c1-41(2)31-21-20-30-29-15-4-7-19-35(29)47-38(30)37(31)46(40-32(41)16-10-22-43-40)28-14-9-12-26(24-28)36(42)25-11-8-13-27(23-25)39-44-33-17-5-6-18-34(33)45(39)3/h4-24,36H,1-3H3
• InChIKey: CUIHQLKFGYBDCO-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 47.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?

The IUPAC name of 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene (CID 140955168) is 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene.

What is the SMILES notation for 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?

The canonical SMILES for 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene is Cn1c(-c2cccc(C(F)c3cccc(N4c5ncccc5C(C)(C)c5ccc6c(oc7ccccc76)c54)c3)c2)nc2ccccc21.

What is the InChIKey of 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?

The InChIKey is CUIHQLKFGYBDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN4O/c1-41(2)31-21-20-30-29-15-4-7-19-35(29)47-38(30)37(31)46(40-32(41)16-10-22-43-40)28-14-9-12-26(24-28)36(42)25-11-8-13-27(23-25)39-44-33-17-5-6-18-34(33)45(39)3/h4-24,36H,1-3H3.

What are the key properties of 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene?

21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene has a molecular weight of 614.72 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-3-oxa-19,21-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 140955168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).