20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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

C38H25FN4S — CID 140952354

About 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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-thia-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 140952354) has the molecular formula C38H25FN4S and a molecular weight of 588.71 g/mol. Its IUPAC name is 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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 Name: 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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: 140952354
• Molecular Formula: C38H25FN4S
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.18
• IUPAC Name: 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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
• SMILES: Cn1c(-c2cccc(C(F)c3cccc(-n4c5ncccc5c5ccc6sc7ccccc7c6c54)c3)c2)nc2ccccc21
• InChI: InChI=1S/C38H25FN4S/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
• InChIKey: DBMVCVGRRMNFIR-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 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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-thia-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 140952354) is 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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-thia-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-thia-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(-n4c5ncccc5c5ccc6sc7ccccc7c6c54)c3)c2)nc2ccccc21.

What is the InChIKey of 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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 DBMVCVGRRMNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25FN4S/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-thia-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-thia-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 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 20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-thia-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 140952354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).