9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

C38H25FN4O — CID 140952187

IUPAC9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6cnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-32-18-6-4-16-30(32)41-37(42)25-12-8-10-23(20-25)35(39)24-11-9-13-26(21-24)43-31-17-5-2-15-28(31)34-36-29(22-40-38(34)43)27-14-3-7-19-33(27)44-36/h2-22,35H,1H3
InChIKeyOMEHEFQISBMION-UHFFFAOYSA-N
MW572.64 g/mol
LogP9.69
Rot. Bonds4

About 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (PubChem CID 140952187) 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]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
PubChem CID140952187
Molecular FormulaC38H25FN4O
Molecular Weight572.64 g/mol
Exact Mass572.20
IUPAC Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6cnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-32-18-6-4-16-30(32)41-37(42)25-12-8-10-23(20-25)35(39)24-11-9-13-26(21-24)43-31-17-5-2-15-28(31)34-36-29(22-40-38(34)43)27-14-3-7-19-33(27)44-36/h2-22,35H,1H3
InChIKeyOMEHEFQISBMION-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]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene with MolForge

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

Launch Full Analysis

Related Compounds

6-Benzofuran-2-yl-1-dimethylcarbamoyl-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-4-carboxylic acid methyl ester
CID 10531810
4-Methoxy-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10790411
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
1-(4-Methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726548
N-methyl-N-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenyl]furo[3,2-c]pyridin-4-amine
CID 146025705
N-ethyl-N-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenyl]furo[3,2-c]pyridin-4-amine
CID 146025706
N-[3-methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenyl]-N-propan-2-ylfuro[3,2-c]pyridin-4-amine
CID 146025707
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
1-Phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726544
1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
1-Benzyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
CID 71726678

Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene (CID 140952187) is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene.
What is the SMILES notation for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The canonical SMILES for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6oc7ccccc7c6cnc54)c3)c2)nc2ccccc21.
What is the InChIKey of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
The InChIKey is OMEHEFQISBMION-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4O/c1-42-32-18-6-4-16-30(32)41-37(42)25-12-8-10-23(20-25)35(39)24-11-9-13-26(21-24)43-31-17-5-2-15-28(31)34-36-29(22-40-38(34)43)27-14-3-7-19-33(27)44-36/h2-22,35H,1H3.
What are the key properties of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene?
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-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]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene is sourced from PubChem (CID 140952187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).