9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

C38H28FN3S — CID 140954985

About 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140954985) has the molecular formula C38H28FN3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
• PubChem CID: 140954985
• Molecular Formula: C38H28FN3S
• Molecular Weight: 577.73 g/mol
• Exact Mass: 577.20
• IUPAC Name: 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2Sc2c1cnc1c2c2ccccc2n1-c1cccc(C(F)c2cccc(-c3ccccn3)c2)c1
• InChI: InChI=1S/C38H28FN3S/c1-38(2)29-16-4-6-19-33(29)43-36-30(38)23-41-37-34(36)28-15-3-5-18-32(28)42(37)27-14-10-13-26(22-27)35(39)25-12-9-11-24(21-25)31-17-7-8-20-40-31/h3-23,35H,1-2H3
• InChIKey: BYUYDXJZBWNSFP-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 30.71 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	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

The IUPAC name of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140954985) is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

What is the SMILES notation for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

The canonical SMILES for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is CC1(C)c2ccccc2Sc2c1cnc1c2c2ccccc2n1-c1cccc(C(F)c2cccc(-c3ccccn3)c2)c1.

What is the InChIKey of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

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

What are the key properties of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 577.73 g/mol, XLogP of 10.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140954985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).