7-(3,4-difluorophenyl)-1-oxo-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

C39H27F5N6O2 — CID 90035901

IUPAC7-(3,4-difluorophenyl)-1-oxo-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
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O.N#Cc1cc(-c2ccc(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H14F3N3O.C19H13F2N3O/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;20-15-3-2-12(8-16(15)21)14-7-11(10-22)6-13-9-17-19(25)23-4-1-5-24(17)18(13)14/h2-5,8-10H,1,6-7H2,(H,25,27);2-3,6-9H,1,4-5H2,(H,23,25)
InChIKeyGMEDTZJEVNAKLP-UHFFFAOYSA-N
MW706.68 g/mol
LogP7.92
Rot. Bonds2

About 7-(3,4-difluorophenyl)-1-oxo-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

7-(3,4-difluorophenyl)-1-oxo-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 90035901) has the molecular formula C39H27F5N6O2 and a molecular weight of 706.68 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-1-oxo-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.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-1-oxo-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 CID90035901
Molecular FormulaC39H27F5N6O2
Molecular Weight706.68 g/mol
Exact Mass706.21
IUPAC Name7-(3,4-difluorophenyl)-1-oxo-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
SMILESN#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O.N#Cc1cc(-c2ccc(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C20H14F3N3O.C19H13F2N3O/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;20-15-3-2-12(8-16(15)21)14-7-11(10-22)6-13-9-17-19(25)23-4-1-5-24(17)18(13)14/h2-5,8-10H,1,6-7H2,(H,25,27);2-3,6-9H,1,4-5H2,(H,23,25)
InChIKeyGMEDTZJEVNAKLP-UHFFFAOYSA-N
XLogP7.92
TPSA115.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.68
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(3,4-difluorophenyl)-1-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-1-oxo-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?
The IUPAC name of 7-(3,4-difluorophenyl)-1-oxo-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 (CID 90035901) is 7-(3,4-difluorophenyl)-1-oxo-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.
What is the SMILES notation for 7-(3,4-difluorophenyl)-1-oxo-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?
The canonical SMILES for 7-(3,4-difluorophenyl)-1-oxo-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 is N#Cc1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1)cc1n2CCCNC1=O.N#Cc1cc(-c2ccc(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-(3,4-difluorophenyl)-1-oxo-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?
The InChIKey is GMEDTZJEVNAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O.C19H13F2N3O/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;20-15-3-2-12(8-16(15)21)14-7-11(10-22)6-13-9-17-19(25)23-4-1-5-24(17)18(13)14/h2-5,8-10H,1,6-7H2,(H,25,27);2-3,6-9H,1,4-5H2,(H,23,25).
What are the key properties of 7-(3,4-difluorophenyl)-1-oxo-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?
7-(3,4-difluorophenyl)-1-oxo-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 706.68 g/mol, XLogP of 7.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-1-oxo-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 is sourced from PubChem (CID 90035901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).