11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C38H25FN4S — CID 140955956

About 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 140955956) has the molecular formula C38H25FN4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 140955956
• Molecular Formula: C38H25FN4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.18
• IUPAC Name: 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: Cn1c(-c2cccc(C(F)c3cc4c(c5ccccc5n4-c4ccccn4)c4c3sc3ccccc34)c2)nc2ccccc21
• InChI: InChI=1S/C38H25FN4S/c1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-34(35-26-14-3-7-18-32(26)44-37(27)35)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33/h2-22,36H,1H3
• InChIKey: UWVLYICSJBLUNI-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 140955956) is 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is Cn1c(-c2cccc(C(F)c3cc4c(c5ccccc5n4-c4ccccn4)c4c3sc3ccccc34)c2)nc2ccccc21.

What is the InChIKey of 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is UWVLYICSJBLUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4S/c1-42-30-17-6-4-15-28(30)41-38(42)24-12-10-11-23(21-24)36(39)27-22-31-34(35-26-14-3-7-18-32(26)44-37(27)35)25-13-2-5-16-29(25)43(31)33-19-8-9-20-40-33/h2-22,36H,1H3.

What are the key properties of 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-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 11-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-14-pyridin-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140955956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).