20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

C38H25FN4O — CID 140951952

IUPAC20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6oc7ccccc7c6c54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33/h2-22,35H,1H3
InChIKeyPUDWXGMPOWNATI-UHFFFAOYSA-N
MW572.64 g/mol
LogP9.69
Rot. Bonds4

About 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene

20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (PubChem CID 140951952) has the molecular formula C38H25FN4O and a molecular weight of 572.64 g/mol. Its IUPAC name is 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
PubChem CID140951952
Molecular FormulaC38H25FN4O
Molecular Weight572.64 g/mol
Exact Mass572.20
IUPAC Name20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6oc7ccccc7c6c54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33/h2-22,35H,1H3
InChIKeyPUDWXGMPOWNATI-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 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene with MolForge

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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
2-[5-(3-Benzyl-3H-imidazol-4-yl)-pyridin-2-yl]-3-(2,3-dihydro-benzofuran-5-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11410087
4-Methoxy-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-indole-1-carboxylic acid dimethylamide
CID 10790411
2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426974
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
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CID 72203958
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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
CID 72205825
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 72206013
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CID 72206021

Frequently Asked Questions

What is the IUPAC name of 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The IUPAC name of 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene (CID 140951952) is 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6oc7ccccc7c6c54)c3)c2)nc2ccccc21.
What is the InChIKey of 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
The InChIKey is PUDWXGMPOWNATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4O/c1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33/h2-22,35H,1H3.
What are the key properties of 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene?
20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-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 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 140951952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).