11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C20H19N5O — CID 144567907

IUPAC11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCNc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCCNC4=O)cn1
InChIInChI=1S/C20H19N5O/c1-12-15-8-13(10-21)9-16(14-4-5-17(22-2)24-11-14)19(15)25-7-3-6-23-20(26)18(12)25/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyNKSAJOSHEJMHRK-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.06
Rot. Bonds2

About 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 144567907) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID144567907
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESCNc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCCNC4=O)cn1
InChIInChI=1S/C20H19N5O/c1-12-15-8-13(10-21)9-16(14-4-5-17(22-2)24-11-14)19(15)25-7-3-6-23-20(26)18(12)25/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyNKSAJOSHEJMHRK-UHFFFAOYSA-N
XLogP3.06
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(6-chloro-3-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 73335707
7-(4-chlorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 159070669
6-(2-fluoro-4-pyridinyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90036247
6-(4-chloro-3-fluorophenyl)-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035836
7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035929
6-[4-(hydroxymethyl)phenyl]-10-methyl-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(4-methoxyphenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;10-methyl-6-(4-nitrophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile
CID 90035992
9-chloro-7-(4-methoxyphenyl)-11-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
CID 73335108
7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 118341184
8-chloro-10-methyl-6-pyridin-3-yl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 118341150
7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 163878252
7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036088
8-fluoro-6-(2-fluoro-4-pyridinyl)-10-methyl-3,4-dihydro-2H-pyrazino[1,2-a]indol-1-one
CID 118341148

Frequently Asked Questions

What is the IUPAC name of 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 144567907) is 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is CNc1ccc(-c2cc(C#N)cc3c(C)c4n(c23)CCCNC4=O)cn1.
What is the InChIKey of 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is NKSAJOSHEJMHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-12-15-8-13(10-21)9-16(14-4-5-17(22-2)24-11-14)19(15)25-7-3-6-23-20(26)18(12)25/h4-5,8-9,11H,3,6-7H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 345.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-7-[6-(methylamino)-3-pyridinyl]-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 144567907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).