21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

C38H28FN3S — CID 140953933

About 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene

21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (PubChem CID 140953933) has the molecular formula C38H28FN3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• PubChem CID: 140953933
• Molecular Formula: C38H28FN3S
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.20
• IUPAC Name: 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
• SMILES: CC1(C)c2cccnc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1sc3ccccc3c21
• InChI: InChI=1S/C38H28FN3S/c1-38(2)29-18-19-33-34(28-14-3-4-17-32(28)43-33)36(29)42(37-30(38)15-9-21-41-37)27-13-8-12-26(23-27)35(39)25-11-7-10-24(22-25)31-16-5-6-20-40-31/h3-23,35H,1-2H3
• InChIKey: WFNYMOGYWNFTOG-UHFFFAOYSA-N
• XLogP: 10.68
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.73
LogP ≤ 5	10.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The IUPAC name of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene (CID 140953933) is 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene.

What is the SMILES notation for 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The canonical SMILES for 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is CC1(C)c2cccnc2N(c2cccc(C(F)c3cccc(-c4ccccn4)c3)c2)c2c1ccc1sc3ccccc3c21.

What is the InChIKey of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

The InChIKey is WFNYMOGYWNFTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3S/c1-38(2)29-18-19-33-34(28-14-3-4-17-32(28)43-33)36(29)42(37-30(38)15-9-21-41-37)27-13-8-12-26(23-27)35(39)25-11-7-10-24(22-25)31-16-5-6-20-40-31/h3-23,35H,1-2H3.

What are the key properties of 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene?

21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene has a molecular weight of 577.73 g/mol, XLogP of 10.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-9-thia-19,21-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene is sourced from PubChem (CID 140953933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).