3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile

C17H16N4O2 — CID 10709924

IUPAC3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile
SMILESN#CC1=C(N2CCOCC2)NC(=O)c2[nH]c3ccccc3c2C1
InChIInChI=1S/C17H16N4O2/c18-10-11-9-13-12-3-1-2-4-14(12)19-15(13)17(22)20-16(11)21-5-7-23-8-6-21/h1-4,19H,5-9H2,(H,20,22)
InChIKeyRVZZWZIJNHASTO-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.52
Rot. Bonds1

About 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile

3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile (PubChem CID 10709924) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile.

Molecular Properties

Compound Name3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile
PubChem CID10709924
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile
SMILESN#CC1=C(N2CCOCC2)NC(=O)c2[nH]c3ccccc3c2C1
InChIInChI=1S/C17H16N4O2/c18-10-11-9-13-12-3-1-2-4-14(12)19-15(13)17(22)20-16(11)21-5-7-23-8-6-21/h1-4,19H,5-9H2,(H,20,22)
InChIKeyRVZZWZIJNHASTO-UHFFFAOYSA-N
XLogP1.52
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Devazepide
CID 443375
[3H]Devazepide
CID 59751
1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide
CID 14208194
(5-methyl-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 4210929
N-(4-cyanophenyl)-4-methyl-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indole-6-carboxamide
CID 15951677
3-[2-(morpholin-4-yl)-2-oxoethyl]-3H,4H,5H-pyridazino[4,5-b]indol-4-one
CID 135693208
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286
N-[2-(1-piperidinyl)ethyl]-1H-indole-2-carboxamide
CID 2219273
4-[(10S,15R)-13-butyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzonitrile
CID 10971344
(5-(1-isopropylpiperidin-4-ylamino)-1H-indol-2-yl)(morpholino)methanone
CID 11530812
CCK antagonist synthetic 14
CID 14208192
ethyl 2-[5-(2-fluorophenyl)-3-(1H-indole-2-carbonylamino)-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
CID 14208237

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile?
The IUPAC name of 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile (CID 10709924) is 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile.
What is the SMILES notation for 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile?
The canonical SMILES for 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile is N#CC1=C(N2CCOCC2)NC(=O)c2[nH]c3ccccc3c2C1.
What is the InChIKey of 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile?
The InChIKey is RVZZWZIJNHASTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-10-11-9-13-12-3-1-2-4-14(12)19-15(13)17(22)20-16(11)21-5-7-23-8-6-21/h1-4,19H,5-9H2,(H,20,22).
What are the key properties of 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile?
3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile has a molecular weight of 308.34 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-oxo-5,10-dihydro-2H-azepino[3,4-b]indole-4-carbonitrile is sourced from PubChem (CID 10709924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).