10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

C38H25FN4O — CID 140953461

IUPAC10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5cc6oc7ccccc7c6cc5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(19-25)36(39)24-10-7-12-26(20-24)43-33-22-35-30(27-13-2-5-17-34(27)44-35)21-29(33)28-14-8-18-40-38(28)43/h2-22,36H,1H3
InChIKeyIDDHTKFDWGRTSM-UHFFFAOYSA-N
MW572.64 g/mol
LogP9.69
Rot. Bonds4

About 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene

10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (PubChem CID 140953461) has the molecular formula C38H25FN4O and a molecular weight of 572.64 g/mol. Its IUPAC name is 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.

Molecular Properties

Compound Name10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
PubChem CID140953461
Molecular FormulaC38H25FN4O
Molecular Weight572.64 g/mol
Exact Mass572.20
IUPAC Name10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5cc6oc7ccccc7c6cc5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4O/c1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(19-25)36(39)24-10-7-12-26(20-24)43-33-22-35-30(27-13-2-5-17-34(27)44-35)21-29(33)28-14-8-18-40-38(28)43/h2-22,36H,1H3
InChIKeyIDDHTKFDWGRTSM-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 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene with MolForge

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Related Compounds

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
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
(3-(2,4-difluorophenyl)-5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)(6-methoxy-1-methyl-1H-indol-5-yl)methanone
CID 44426967
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72203958
1-Butyl-3-[dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium iodide
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
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72206021
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1,2-diphenylethanone bromide
CID 72206194

Frequently Asked Questions

What is the IUPAC name of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The IUPAC name of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene (CID 140953461) is 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene.
What is the SMILES notation for 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The canonical SMILES for 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5cc6oc7ccccc7c6cc5c5cccnc54)c3)c2)nc2ccccc21.
What is the InChIKey of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
The InChIKey is IDDHTKFDWGRTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4O/c1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(19-25)36(39)24-10-7-12-26(20-24)43-33-22-35-30(27-13-2-5-17-34(27)44-35)21-29(33)28-14-8-18-40-38(28)43/h2-22,36H,1H3.
What are the key properties of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene?
10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-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 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-oxa-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene is sourced from PubChem (CID 140953461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).