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

C21H16F3N3O2 — CID 118341175

IUPAC11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(OC(F)(F)F)cc4)cc(C#N)cc13)CCCNC2=O
InChIInChI=1S/C21H16F3N3O2/c1-12-16-9-13(11-25)10-17(14-3-5-15(6-4-14)29-21(22,23)24)19(16)27-8-2-7-26-20(28)18(12)27/h3-6,9-10H,2,7-8H2,1H3,(H,26,28)
InChIKeyXLCROOZJLJJPTG-UHFFFAOYSA-N
MW399.37 g/mol
LogP4.52
Rot. Bonds2

About 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 118341175) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID118341175
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(OC(F)(F)F)cc4)cc(C#N)cc13)CCCNC2=O
InChIInChI=1S/C21H16F3N3O2/c1-12-16-9-13(11-25)10-17(14-3-5-15(6-4-14)29-21(22,23)24)19(16)27-8-2-7-26-20(28)18(12)27/h3-6,9-10H,2,7-8H2,1H3,(H,26,28)
InChIKeyXLCROOZJLJJPTG-UHFFFAOYSA-N
XLogP4.52
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 118341175) is 11-methyl-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 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is Cc1c2n(c3c(-c4ccc(OC(F)(F)F)cc4)cc(C#N)cc13)CCCNC2=O.
What is the InChIKey of 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is XLCROOZJLJJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-12-16-9-13(11-25)10-17(14-3-5-15(6-4-14)29-21(22,23)24)19(16)27-8-2-7-26-20(28)18(12)27/h3-6,9-10H,2,7-8H2,1H3,(H,26,28).
What are the key properties of 11-methyl-1-oxo-7-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
11-methyl-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 399.37 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-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 118341175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).