7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C40H31F3N6O5S — CID 159557585

IUPAC7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H14F3N3O2.C20H17N3O3S/c21-20(22,23)28-15-4-2-13(3-5-15)16-9-12(11-24)8-14-10-17-19(27)25-6-1-7-26(17)18(14)16;1-27(25,26)16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17/h2-5,8-10H,1,6-7H2,(H,25,27);3-6,9-11H,2,7-8H2,1H3,(H,22,24)
InChIKeyMGEPJUKPGPXTKM-UHFFFAOYSA-N
MW764.79 g/mol
LogP6.93
Rot. Bonds4

About 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 159557585) has the molecular formula C40H31F3N6O5S and a molecular weight of 764.79 g/mol. Its IUPAC name is 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID159557585
Molecular FormulaC40H31F3N6O5S
Molecular Weight764.79 g/mol
Exact Mass764.20
IUPAC Name7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H14F3N3O2.C20H17N3O3S/c21-20(22,23)28-15-4-2-13(3-5-15)16-9-12(11-24)8-14-10-17-19(27)25-6-1-7-26(17)18(14)16;1-27(25,26)16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17/h2-5,8-10H,1,6-7H2,(H,25,27);3-6,9-11H,2,7-8H2,1H3,(H,22,24)
InChIKeyMGEPJUKPGPXTKM-UHFFFAOYSA-N
XLogP6.93
TPSA159.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 159557585) is 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is CS(=O)(=O)c1ccc(-c2cc(C#N)cc3cc4n(c23)CCCNC4=O)cc1.N#Cc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is MGEPJUKPGPXTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2.C20H17N3O3S/c21-20(22,23)28-15-4-2-13(3-5-15)16-9-12(11-24)8-14-10-17-19(27)25-6-1-7-26(17)18(14)16;1-27(25,26)16-5-3-14(4-6-16)17-10-13(12-21)9-15-11-18-20(24)22-7-2-8-23(18)19(15)17/h2-5,8-10H,1,6-7H2,(H,25,27);3-6,9-11H,2,7-8H2,1H3,(H,22,24).
What are the key properties of 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 764.79 g/mol, XLogP of 6.93, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylsulfonylphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 159557585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).