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

C38H28FN3O — CID 140953062

About 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-oxa-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]-21,21-dimethyl-14-oxa-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 140953062) has the molecular formula C38H28FN3O and a molecular weight of 561.66 g/mol. Its IUPAC name is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-oxa-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]-21,21-dimethyl-14-oxa-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: 140953062
• Molecular Formula: C38H28FN3O
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.22
• IUPAC Name: 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-oxa-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)c2ccccc2Oc2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2cccc(-c3ccccn3)c2)c1
• InChI: InChI=1S/C38H28FN3O/c1-38(2)29-16-4-6-19-32(29)43-33-23-41-37-34(35(33)38)28-15-3-5-18-31(28)42(37)27-14-10-13-26(22-27)36(39)25-12-9-11-24(21-25)30-17-7-8-20-40-30/h3-23,36H,1-2H3
• InChIKey: ZFMFVTCRTKJGRC-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	9.73
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]-21,21-dimethyl-14-oxa-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]-21,21-dimethyl-14-oxa-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140953062) is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-oxa-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]-21,21-dimethyl-14-oxa-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]-21,21-dimethyl-14-oxa-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)c2ccccc2Oc2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2cccc(-c3ccccn3)c2)c1.

What is the InChIKey of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-oxa-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 ZFMFVTCRTKJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3O/c1-38(2)29-16-4-6-19-32(29)43-33-23-41-37-34(35(33)38)28-15-3-5-18-31(28)42(37)27-14-10-13-26(22-27)36(39)25-12-9-11-24(21-25)30-17-7-8-20-40-30/h3-23,36H,1-2H3.

What are the key properties of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-oxa-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]-21,21-dimethyl-14-oxa-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 561.66 g/mol, XLogP of 9.73, 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]-21,21-dimethyl-14-oxa-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 140953062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).