9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C38H25FN4O — CID 140952103

IUPAC9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6c(cnc54)oc4ccccc46)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43/h2-22,36H,1H3
InChIKeyNYPSYPULXRZTGX-UHFFFAOYSA-N
MW572.64 g/mol
LogP9.69
Rot. Bonds4

About 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140952103) has the molecular formula C38H25FN4O and a molecular weight of 572.64 g/mol. Its IUPAC name is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID140952103
Molecular FormulaC38H25FN4O
Molecular Weight572.64 g/mol
Exact Mass572.20
IUPAC Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6c(cnc54)oc4ccccc46)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43/h2-22,36H,1H3
InChIKeyNYPSYPULXRZTGX-UHFFFAOYSA-N
XLogP9.69
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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Related Compounds

2-Benzo[b]furan-2-yl-5-imidazol-1-ylmethyl-pyridine
CID 70691516
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72203958
2-[5-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519560
2-[5-[[2-Ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155525586
2-[5-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155531970
2-[4-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155535137
2-[5-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155539281
2-[5-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155541169
2-[4-[[2-Ethyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155550437
2-[4-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553011
2-[5-[[4-Methyl-6-(7-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155553981
2-[4-[[4-Methyl-6-(4-methyl-1,3-benzoxazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155558947

Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140952103) is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6c(cnc54)oc4ccccc46)c3)c2)nc2ccccc21.
What is the InChIKey of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is NYPSYPULXRZTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4O/c1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43/h2-22,36H,1H3.
What are the key properties of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 572.64 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140952103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).