9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C38H25FN4S — CID 140955919

IUPAC9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6c(cnc54)sc4ccccc46)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4S/c1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43/h2-22,36H,1H3
InChIKeySZXXSVOLLWNLDX-UHFFFAOYSA-N
MW588.71 g/mol
LogP10.16
Rot. Bonds4

About 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140955919) has the molecular formula C38H25FN4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID140955919
Molecular FormulaC38H25FN4S
Molecular Weight588.71 g/mol
Exact Mass588.18
IUPAC Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6c(cnc54)sc4ccccc46)c3)c2)nc2ccccc21
InChIInChI=1S/C38H25FN4S/c1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43/h2-22,36H,1H3
InChIKeySZXXSVOLLWNLDX-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 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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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-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140955919) is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3cccc(-n4c5ccccc5c5c6c(cnc54)sc4ccccc46)c3)c2)nc2ccccc21.
What is the InChIKey of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is SZXXSVOLLWNLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4S/c1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43/h2-22,36H,1H3.
What are the key properties of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-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 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140955919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).