6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

C54H40ClFN12O3 — CID 90035927

IUPAC6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)nc4)cc(C#N)cc13)CCNC2=O.Cc1c2n(c3c(-c4cccnc4)cc(C#N)cc13)CCNC2=O.N#Cc1cc(-c2ccc(F)nc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C18H13ClN4O.C18H13FN4O.C18H14N4O/c1-10-13-6-11(8-20)7-14(12-2-3-15(19)22-9-12)17(13)23-5-4-21-18(24)16(10)23;19-16-3-2-12(10-22-16)14-7-11(9-20)6-13-8-15-18(24)21-4-1-5-23(15)17(13)14;1-11-14-7-12(9-19)8-15(13-3-2-4-20-10-13)17(14)22-6-5-21-18(23)16(11)22/h2-3,6-7,9H,4-5H2,1H3,(H,21,24);2-3,6-8,10H,1,4-5H2,(H,21,24);2-4,7-8,10H,5-6H2,1H3,(H,21,23)
InChIKeyHXOKXVKFVIODKF-UHFFFAOYSA-N
MW959.45 g/mol
LogP8.75
Rot. Bonds3

About 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile

6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (PubChem CID 90035927) has the molecular formula C54H40ClFN12O3 and a molecular weight of 959.45 g/mol. Its IUPAC name is 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.

Molecular Properties

Compound Name6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
PubChem CID90035927
Molecular FormulaC54H40ClFN12O3
Molecular Weight959.45 g/mol
Exact Mass958.30
IUPAC Name6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
SMILESCc1c2n(c3c(-c4ccc(Cl)nc4)cc(C#N)cc13)CCNC2=O.Cc1c2n(c3c(-c4cccnc4)cc(C#N)cc13)CCNC2=O.N#Cc1cc(-c2ccc(F)nc2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C18H13ClN4O.C18H13FN4O.C18H14N4O/c1-10-13-6-11(8-20)7-14(12-2-3-15(19)22-9-12)17(13)23-5-4-21-18(24)16(10)23;19-16-3-2-12(10-22-16)14-7-11(9-20)6-13-8-15-18(24)21-4-1-5-23(15)17(13)14;1-11-14-7-12(9-19)8-15(13-3-2-4-20-10-13)17(14)22-6-5-21-18(23)16(11)22/h2-3,6-7,9H,4-5H2,1H3,(H,21,24);2-3,6-8,10H,1,4-5H2,(H,21,24);2-4,7-8,10H,5-6H2,1H3,(H,21,23)
InChIKeyHXOKXVKFVIODKF-UHFFFAOYSA-N
XLogP8.75
TPSA212.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.45
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The IUPAC name of 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile (CID 90035927) is 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile.
What is the SMILES notation for 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The canonical SMILES for 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is Cc1c2n(c3c(-c4ccc(Cl)nc4)cc(C#N)cc13)CCNC2=O.Cc1c2n(c3c(-c4cccnc4)cc(C#N)cc13)CCNC2=O.N#Cc1cc(-c2ccc(F)nc2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
The InChIKey is HXOKXVKFVIODKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O.C18H13FN4O.C18H14N4O/c1-10-13-6-11(8-20)7-14(12-2-3-15(19)22-9-12)17(13)23-5-4-21-18(24)16(10)23;19-16-3-2-12(10-22-16)14-7-11(9-20)6-13-8-15-18(24)21-4-1-5-23(15)17(13)14;1-11-14-7-12(9-19)8-15(13-3-2-4-20-10-13)17(14)22-6-5-21-18(23)16(11)22/h2-3,6-7,9H,4-5H2,1H3,(H,21,24);2-3,6-8,10H,1,4-5H2,(H,21,24);2-4,7-8,10H,5-6H2,1H3,(H,21,23).
What are the key properties of 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile?
6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile has a molecular weight of 959.45 g/mol, XLogP of 8.75, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-1-oxo-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile is sourced from PubChem (CID 90035927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).