4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile

C26H22Cl2F2N4O2 — CID 155344076

IUPAC4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(F)(F)C(Oc1ccc(C#N)cc1)CCC3
InChIInChI=1S/C26H22Cl2F2N4O2/c1-15-11-22-19(14-33(15)25(35)17-6-9-20(27)21(28)12-17)24-26(29,30)23(3-2-10-34(24)32-22)36-18-7-4-16(13-31)5-8-18/h4-9,12,15,23H,2-3,10-11,14H2,1H3/t15-,23?/m1/s1
InChIKeyKWQGRNVMOBPTGV-NKTHEXPSSA-N
MW531.39 g/mol
LogP5.98
Rot. Bonds3

About 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile

4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile (PubChem CID 155344076) has the molecular formula C26H22Cl2F2N4O2 and a molecular weight of 531.39 g/mol. Its IUPAC name is 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile.

Molecular Properties

Compound Name4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile
PubChem CID155344076
Molecular FormulaC26H22Cl2F2N4O2
Molecular Weight531.39 g/mol
Exact Mass530.11
IUPAC Name4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(F)(F)C(Oc1ccc(C#N)cc1)CCC3
InChIInChI=1S/C26H22Cl2F2N4O2/c1-15-11-22-19(14-33(15)25(35)17-6-9-20(27)21(28)12-17)24-26(29,30)23(3-2-10-34(24)32-22)36-18-7-4-16(13-31)5-8-18/h4-9,12,15,23H,2-3,10-11,14H2,1H3/t15-,23?/m1/s1
InChIKeyKWQGRNVMOBPTGV-NKTHEXPSSA-N
XLogP5.98
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.39
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile?
The IUPAC name of 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile (CID 155344076) is 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile.
What is the SMILES notation for 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile?
The canonical SMILES for 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1ccc(Cl)c(Cl)c1)C(F)(F)C(Oc1ccc(C#N)cc1)CCC3.
What is the InChIKey of 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile?
The InChIKey is KWQGRNVMOBPTGV-NKTHEXPSSA-N. The full InChI is InChI=1S/C26H22Cl2F2N4O2/c1-15-11-22-19(14-33(15)25(35)17-6-9-20(27)21(28)12-17)24-26(29,30)23(3-2-10-34(24)32-22)36-18-7-4-16(13-31)5-8-18/h4-9,12,15,23H,2-3,10-11,14H2,1H3/t15-,23?/m1/s1.
What are the key properties of 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile?
4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile has a molecular weight of 531.39 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-4-(3,4-dichlorobenzoyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-13-yl]oxy]benzonitrile is sourced from PubChem (CID 155344076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).