10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

C41H31FN4O — CID 140952111

About 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (PubChem CID 140952111) has the molecular formula C41H31FN4O and a molecular weight of 614.72 g/mol. Its IUPAC name is 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
• PubChem CID: 140952111
• Molecular Formula: C41H31FN4O
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.25
• IUPAC Name: 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
• SMILES: Cn1c(-c2cccc(C(F)c3cccc(-n4c5cc6c(cc5c5cccnc54)C(C)(C)c4ccccc4O6)c3)c2)nc2ccccc21
• InChI: InChI=1S/C41H31FN4O/c1-41(2)31-16-4-7-19-36(31)47-37-24-35-30(23-32(37)41)29-15-10-20-43-40(29)46(35)28-14-9-12-26(22-28)38(42)25-11-8-13-27(21-25)39-44-33-17-5-6-18-34(33)45(39)3/h4-24,38H,1-3H3
• InChIKey: YOHNTWRXAYFGRI-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 44.87 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	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The IUPAC name of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (CID 140952111) is 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

What is the SMILES notation for 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

The canonical SMILES for 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5cc6c(cc5c5cccnc54)C(C)(C)c4ccccc4O6)c3)c2)nc2ccccc21.

What is the InChIKey of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

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

What are the key properties of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?

10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene has a molecular weight of 614.72 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140952111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).