N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide

C19H26N4O2 — CID 170279335

IUPACN-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1CCc2cc(CC(C#N)NC(=O)C3CNCCCO3)ccc2C1
InChIInChI=1S/C19H26N4O2/c1-23-7-5-15-9-14(3-4-16(15)13-23)10-17(11-20)22-19(24)18-12-21-6-2-8-25-18/h3-4,9,17-18,21H,2,5-8,10,12-13H2,1H3,(H,22,24)
InChIKeyMAFMMHIMRJICNJ-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.60
Rot. Bonds4

About N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide

N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide (PubChem CID 170279335) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide.

Molecular Properties

Compound NameN-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
PubChem CID170279335
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC NameN-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
SMILESCN1CCc2cc(CC(C#N)NC(=O)C3CNCCCO3)ccc2C1
InChIInChI=1S/C19H26N4O2/c1-23-7-5-15-9-14(3-4-16(15)13-23)10-17(11-20)22-19(24)18-12-21-6-2-8-25-18/h3-4,9,17-18,21H,2,5-8,10,12-13H2,1H3,(H,22,24)
InChIKeyMAFMMHIMRJICNJ-UHFFFAOYSA-N
XLogP0.60
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(1S)-1-cyano-2-(2,3-dihydro-1-benzofuran-6-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 171048777
(2S)-N-[1-cyano-2-(1-oxo-2-phenyl-3H-isoindol-5-yl)ethyl]-1,4-oxazepane-2-carboxamide
CID 167103473
(2R)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253818
(2S)-N-[(1S)-1-cyano-2-[4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170029947
(2S)-N-[(1S)-2-[4-[4-(azetidin-1-ylsulfanyl)phenyl]phenyl]-1-cyanoethyl]-1,4-oxazepane-2-carboxamide
CID 175564473
(2S)-N-[(1S)-1-cyano-2-[4-(6-hydroxy-5-methyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 170031703
(2S)-N-[1-cyano-2-[4-(4-methylsulfanylphenyl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 175075829
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
(2S)-N-[(1S)-1-cyano-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 177200778
(2S)-N-[1-cyano-2-[4-(3,3-difluoro-1-methyl-2-oxoindol-6-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 134518177
4-amino-N-[(1S)-1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]oxane-4-carboxamide
CID 163387763
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-methylidene-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 165048800

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The IUPAC name of N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide (CID 170279335) is N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide.
What is the SMILES notation for N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The canonical SMILES for N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide is CN1CCc2cc(CC(C#N)NC(=O)C3CNCCCO3)ccc2C1.
What is the InChIKey of N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide?
The InChIKey is MAFMMHIMRJICNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-23-7-5-15-9-14(3-4-16(15)13-23)10-17(11-20)22-19(24)18-12-21-6-2-8-25-18/h3-4,9,17-18,21H,2,5-8,10,12-13H2,1H3,(H,22,24).
What are the key properties of N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide?
N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethyl]-1,4-oxazepane-2-carboxamide is sourced from PubChem (CID 170279335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).