10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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

C38H25FN4S — CID 140955833

IUPAC10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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(-n4c5cc6sc7ccccc7c6cc5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4S/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
InChIKeyFOFPGKIVIHENSE-UHFFFAOYSA-N
MW588.71 g/mol
LogP10.16
Rot. Bonds4

About 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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-thia-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 140955833) has the molecular formula C38H25FN4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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-thia-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 CID140955833
Molecular FormulaC38H25FN4S
Molecular Weight588.71 g/mol
Exact Mass588.18
IUPAC Name10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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(-n4c5cc6sc7ccccc7c6cc5c5cccnc54)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4S/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
InChIKeyFOFPGKIVIHENSE-UHFFFAOYSA-N
XLogP10.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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

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8-(3-Cyclohexylbenzimidazol-5-yl)-6-thiophen-3-ylimidazo[1,2-a]pyrazine
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8-(3-Cyclohexylbenzimidazol-5-yl)-6-thiophen-2-ylimidazo[1,2-a]pyrazine
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1-Ethyl-2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
CID 22380053
1-Ethyl-2-[[2-(3-fluoro-2-pyridinyl)imidazol-1-yl]methyl]-5-thiophen-3-ylbenzimidazole
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1-(4-(4-(5-fluorothiophen-2-yl)-1-(6-methylpyridin-3-yl)-1H-imidazol-2-yl)phenyl)-1H-pyrrolo[2,3-b]pyridine
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CID 69324012
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CID 90195086
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Frequently Asked Questions

What is the IUPAC name of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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-thia-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 140955833) is 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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-thia-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-thia-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(-n4c5cc6sc7ccccc7c6cc5c5cccnc54)c3)c2)nc2ccccc21.
What is the InChIKey of 10-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-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 FOFPGKIVIHENSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4S/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-thia-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-thia-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 588.71 g/mol, XLogP of 10.16, 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-thia-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 140955833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).