7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

C38H26F7N5O3 — CID 161436853

IUPAC7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESN#Cc1cc(-c2ccc(F)cc2)c2c(c1)cc1n2CCCNC1=O.O=C1NCCn2c1cc1cc(OC(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C19H12F6N2O2.C19H14FN3O/c20-18(21,22)12-3-1-10(2-4-12)14-9-13(29-19(23,24)25)7-11-8-15-17(28)26-5-6-27(15)16(11)14;20-15-4-2-13(3-5-15)16-9-12(11-21)8-14-10-17-19(24)22-6-1-7-23(17)18(14)16/h1-4,7-9H,5-6H2,(H,26,28);2-5,8-10H,1,6-7H2,(H,22,24)
InChIKeyVYTIURRJWYRNMP-UHFFFAOYSA-N
MW733.64 g/mol
LogP8.42
Rot. Bonds3

About 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one

7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (PubChem CID 161436853) has the molecular formula C38H26F7N5O3 and a molecular weight of 733.64 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
PubChem CID161436853
Molecular FormulaC38H26F7N5O3
Molecular Weight733.64 g/mol
Exact Mass733.19
IUPAC Name7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
SMILESN#Cc1cc(-c2ccc(F)cc2)c2c(c1)cc1n2CCCNC1=O.O=C1NCCn2c1cc1cc(OC(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C19H12F6N2O2.C19H14FN3O/c20-18(21,22)12-3-1-10(2-4-12)14-9-13(29-19(23,24)25)7-11-8-15-17(28)26-5-6-27(15)16(11)14;20-15-4-2-13(3-5-15)16-9-12(11-21)8-14-10-17-19(24)22-6-1-7-23(17)18(14)16/h1-4,7-9H,5-6H2,(H,26,28);2-5,8-10H,1,6-7H2,(H,22,24)
InChIKeyVYTIURRJWYRNMP-UHFFFAOYSA-N
XLogP8.42
TPSA101.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.64
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The IUPAC name of 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one (CID 161436853) is 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The canonical SMILES for 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is N#Cc1cc(-c2ccc(F)cc2)c2c(c1)cc1n2CCCNC1=O.O=C1NCCn2c1cc1cc(OC(F)(F)F)cc(-c3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
The InChIKey is VYTIURRJWYRNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N2O2.C19H14FN3O/c20-18(21,22)12-3-1-10(2-4-12)14-9-13(29-19(23,24)25)7-11-8-15-17(28)26-5-6-27(15)16(11)14;20-15-4-2-13(3-5-15)16-9-12(11-21)8-14-10-17-19(24)22-6-1-7-23(17)18(14)16/h1-4,7-9H,5-6H2,(H,26,28);2-5,8-10H,1,6-7H2,(H,22,24).
What are the key properties of 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one?
7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one has a molecular weight of 733.64 g/mol, XLogP of 8.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;8-(trifluoromethoxy)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 161436853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).