3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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 140953556

IUPAC3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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)Oc4ccccc4C6(C)C)c3)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4O/c1-41(2)31-16-4-7-19-35(31)47-38-32(41)21-20-29-30-15-10-22-43-40(30)46(37(29)38)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
InChIKeyOUOIXCUMBXBHLS-UHFFFAOYSA-N
MW614.72 g/mol
LogP10.22
Rot. Bonds4

About 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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]-14,14-dimethyl-21-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 140953556) 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]-14,14-dimethyl-21-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]-14,14-dimethyl-21-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 CID140953556
Molecular FormulaC41H31FN4O
Molecular Weight614.72 g/mol
Exact Mass614.25
IUPAC Name3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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)Oc4ccccc4C6(C)C)c3)c2)nc2ccccc21
InChIInChI=1S/C41H31FN4O/c1-41(2)31-16-4-7-19-35(31)47-38-32(41)21-20-29-30-15-10-22-43-40(30)46(37(29)38)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
InChIKeyOUOIXCUMBXBHLS-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]-14,14-dimethyl-21-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

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Related Compounds

2-[[2-[(1R)-2,2-dimethylcyclopropyl]-1-[[2-fluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]benzimidazol-5-yl]oxymethyl]quinoline
CID 90440786
2-[2-(8-Methoxyquinolin-2-yl)ethyl]-3-methylimidazo[4,5-h]quinoline
CID 70648781
2-[2-(8-Methoxyquinolin-2-yl)ethyl]-3-methylimidazo[4,5-f]quinoline
CID 70648785
2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-methoxy-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrimido[4,5-b]indole
CID 178255024
2-(1-Methylimidazol-2-yl)-12-oxa-10,15-diazapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3,5(9),10,14(19),15,17,20-octaen-4-amine
CID 155554423
1-[1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
CID 42633313
3-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(2,4,6-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
CID 42633316
1-[(4-Fluorophenyl)methyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
CID 42635823
1-[1-(4-Fluorophenyl)propyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolo[2,3-b]pyridine
CID 42635825
3-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)ethyl]pyrrolo[2,3-b]pyridine
CID 58110743
3-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyrrolo[2,3-b]pyridine
CID 58110830
2-(chroman-2-yl)-1-ethyl-5-fluoro-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzo[d]imidazole
CID 58164344

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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]-14,14-dimethyl-21-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 140953556) is 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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]-14,14-dimethyl-21-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]-14,14-dimethyl-21-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)Oc4ccccc4C6(C)C)c3)c2)nc2ccccc21.
What is the InChIKey of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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 OUOIXCUMBXBHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FN4O/c1-41(2)31-16-4-7-19-35(31)47-38-32(41)21-20-29-30-15-10-22-43-40(30)46(37(29)38)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 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14,14-dimethyl-21-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]-14,14-dimethyl-21-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]-14,14-dimethyl-21-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 140953556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).