9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-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 140953144

IUPAC9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2cccc(-c3ccccn3)c2)c1
InChIInChI=1S/C38H28FN3S/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
InChIKeyPACOUHLKYFPEEV-UHFFFAOYSA-N
MW577.73 g/mol
LogP10.09
Rot. Bonds4

About 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-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]-21,21-dimethyl-14-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 140953144) 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]-21,21-dimethyl-14-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 Name9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-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 CID140953144
Molecular FormulaC38H28FN3S
Molecular Weight577.73 g/mol
Exact Mass577.20
IUPAC Name9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2cccc(-c3ccccn3)c2)c1
InChIInChI=1S/C38H28FN3S/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
InChIKeyPACOUHLKYFPEEV-UHFFFAOYSA-N
XLogP10.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-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]-21,21-dimethyl-14-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 140953144) is 9-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-21,21-dimethyl-14-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]-21,21-dimethyl-14-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]-21,21-dimethyl-14-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)c2ccccc2Sc2cnc3c(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-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 PACOUHLKYFPEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN3S/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-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]-21,21-dimethyl-14-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]-21,21-dimethyl-14-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 140953144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).