3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

C38H28FN3O — CID 140952445

About 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (PubChem CID 140952445) has the molecular formula C38H28FN3O and a molecular weight of 561.66 g/mol. Its IUPAC name is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
• PubChem CID: 140952445
• Molecular Formula: C38H28FN3O
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.22
• IUPAC Name: 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3cccc(C(F)c4cccc(-c5ccccn5)c4)c3)c21
• InChI: InChI=1S/C38H28FN3O/c1-38(2)30-15-3-4-17-33(30)43-36-31(38)19-18-28-29-14-9-21-41-37(29)42(35(28)36)27-13-8-12-26(23-27)34(39)25-11-7-10-24(22-25)32-16-5-6-20-40-32/h3-23,34H,1-2H3
• InChIKey: PYRQFSAQJSGHIK-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 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?

The IUPAC name of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (CID 140952445) is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.

What is the SMILES notation for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?

The canonical SMILES for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3cccc(C(F)c4cccc(-c5ccccn5)c4)c3)c21.

What is the InChIKey of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?

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

What are the key properties of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?

3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-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 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-14,14-dimethyl-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140952445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).