9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C38H25FN4O — CID 140954972

IUPAC9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccc6oc7ccccc7c6c5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-30-16-4-3-15-29(30)41-37(42)25-11-6-9-23(21-25)36(39)24-10-7-12-26(22-24)43-31-18-19-33-35(27-13-2-5-17-32(27)44-33)34(31)28-14-8-20-40-38(28)43/h2-22,36H,1H3
InChIKeyJVRYESHEKATLIH-UHFFFAOYSA-N
MW572.64 g/mol
LogP9.69
Rot. Bonds4

About 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 140954972) 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-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID140954972
Molecular FormulaC38H25FN4O
Molecular Weight572.64 g/mol
Exact Mass572.20
IUPAC Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccc6oc7ccccc7c6c5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-30-16-4-3-15-29(30)41-37(42)25-11-6-9-23(21-25)36(39)24-10-7-12-26(22-24)43-31-18-19-33-35(27-13-2-5-17-32(27)44-33)34(31)28-14-8-20-40-38(28)43/h2-22,36H,1H3
InChIKeyJVRYESHEKATLIH-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-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Related Compounds

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CID 10531810
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72203958
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
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CID 72203769
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 72203954
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72203962
1-Butyl-3-(1-dibenzofuran-2-ylethyl)benzimidazol-1-ium iodide
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CID 72206021
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1,2-diphenylethanone bromide
CID 72206194
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72206196
3-(2,3-Dimethyl-1-benzofuran-5-yl)-3H-[1,2,3]triazolo[4,5-b]pyridine
CID 12445483
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Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 140954972) is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ccc6oc7ccccc7c6c5c5cccnc54)c3)c2)nc2ccccc21.
What is the InChIKey of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is JVRYESHEKATLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4O/c1-42-30-16-4-3-15-29(30)41-37(42)25-11-6-9-23(21-25)36(39)24-10-7-12-26(22-24)43-31-18-19-33-35(27-13-2-5-17-32(27)44-33)34(31)28-14-8-20-40-38(28)43/h2-22,36H,1H3.
What are the key properties of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-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-7,9-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 140954972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).