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

C20H14F3N3O — CID 90035902

IUPAC1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)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/h2-5,8-10H,1,6-7H2,(H,25,27)
InChIKeyAGVXVEOXZMNLPW-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.33
Rot. Bonds1

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

1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90035902) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90035902
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)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/h2-5,8-10H,1,6-7H2,(H,25,27)
InChIKeyAGVXVEOXZMNLPW-UHFFFAOYSA-N
XLogP4.33
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90035902) is 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is AGVXVEOXZMNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O/c21-20(22,23)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/h2-5,8-10H,1,6-7H2,(H,25,27).
What are the key properties of 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 369.35 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90035902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).