N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide

C21H20ClN3O3 — CID 136540076

IUPACN-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1N1CCOCC1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H20ClN3O3/c22-15-5-6-19(25-7-9-28-10-8-25)14(11-15)12-23-21(27)18-13-24-20(26)17-4-2-1-3-16(17)18/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,26)
InChIKeyVAXPSXLIBFEPPG-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.95
Rot. Bonds4

About N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 136540076) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID136540076
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1N1CCOCC1)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H20ClN3O3/c22-15-5-6-19(25-7-9-28-10-8-25)14(11-15)12-23-21(27)18-13-24-20(26)17-4-2-1-3-16(17)18/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,26)
InChIKeyVAXPSXLIBFEPPG-UHFFFAOYSA-N
XLogP2.95
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 100689823
N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-2-morpholin-4-ylbenzamide
CID 86286995
1-[(5-chloro-2-morpholin-4-ylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122013124
4-(2-morpholin-4-ylphenyl)-2H-isoquinolin-1-one
CID 141310888
3-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]-4-morpholin-4-ylbenzamide
CID 111107185
6-chloro-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 18473163
N-[(2-morpholin-4-ylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 136579516
[5-chloro-2-(1,4-oxazepan-4-yl)phenyl]methanol
CID 114845567
1-benzyl-3-(5-chloro-2-morpholin-4-ylphenyl)urea
CID 51242905
3-(5-chloro-2-morpholin-4-ylphenyl)propanoic acid
CID 117427366
methyl 2-[2-[(2-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]benzoate
CID 75440397
6-chloro-N-(2-morpholin-4-ylethyl)-1H-indole-3-carboxamide
CID 113206353

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 136540076) is N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide is O=C(NCc1cc(Cl)ccc1N1CCOCC1)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is VAXPSXLIBFEPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-15-5-6-19(25-7-9-28-10-8-25)14(11-15)12-23-21(27)18-13-24-20(26)17-4-2-1-3-16(17)18/h1-6,11,13H,7-10,12H2,(H,23,27)(H,24,26).
What are the key properties of N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 136540076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).