3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

C41H31FN4O — CID 140953032

IUPAC3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6c(c54)C(C)(C)c4ccccc4O6)c3)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4O/c1-41(2)31-16-4-7-19-34(31)47-35-21-20-29-30-15-10-22-43-40(30)46(38(29)36(35)41)28-14-9-12-26(24-28)37(42)25-11-8-13-27(23-25)39-44-32-17-5-6-18-33(32)45(39)3/h4-24,37H,1-3H3
InChIKeyOATMEJHCFCDYPC-UHFFFAOYSA-N
MW614.72 g/mol
LogP10.22
Rot. Bonds4

About 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (PubChem CID 140953032) has the molecular formula C41H31FN4O and a molecular weight of 614.72 g/mol. Its IUPAC name is 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
PubChem CID140953032
Molecular FormulaC41H31FN4O
Molecular Weight614.72 g/mol
Exact Mass614.25
IUPAC Name3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6c(c54)C(C)(C)c4ccccc4O6)c3)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4O/c1-41(2)31-16-4-7-19-34(31)47-35-21-20-29-30-15-10-22-43-40(30)46(38(29)36(35)41)28-14-9-12-26(24-28)37(42)25-11-8-13-27(23-25)39-44-32-17-5-6-18-33(32)45(39)3/h4-24,37H,1-3H3
InChIKeyOATMEJHCFCDYPC-UHFFFAOYSA-N
XLogP10.22
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.72
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The IUPAC name of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (CID 140953032) is 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.
What is the SMILES notation for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The canonical SMILES for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6c(c54)C(C)(C)c4ccccc4O6)c3)c2)nc2ccccc21.
What is the InChIKey of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The InChIKey is OATMEJHCFCDYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN4O/c1-41(2)31-16-4-7-19-34(31)47-35-21-20-29-30-15-10-22-43-40(30)46(38(29)36(35)41)28-14-9-12-26(24-28)37(42)25-11-8-13-27(23-25)39-44-32-17-5-6-18-33(32)45(39)3/h4-24,37H,1-3H3.
What are the key properties of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),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 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-21,21-dimethyl-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140953032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).