4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one

C21H21N3O2 — CID 167761072

IUPAC4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCC(NCCN1C(=O)COc2ccccc21)c1cccc2cnccc12
InChIInChI=1S/C21H21N3O2/c1-15(17-6-4-5-16-13-22-10-9-18(16)17)23-11-12-24-19-7-2-3-8-20(19)26-14-21(24)25/h2-10,13,15,23H,11-12,14H2,1H3
InChIKeyKXDBPZHAFZSMJQ-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.31
Rot. Bonds5

About 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one

4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one (PubChem CID 167761072) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one
PubChem CID167761072
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one
SMILESCC(NCCN1C(=O)COc2ccccc21)c1cccc2cnccc12
InChIInChI=1S/C21H21N3O2/c1-15(17-6-4-5-16-13-22-10-9-18(16)17)23-11-12-24-19-7-2-3-8-20(19)26-14-21(24)25/h2-10,13,15,23H,11-12,14H2,1H3
InChIKeyKXDBPZHAFZSMJQ-UHFFFAOYSA-N
XLogP3.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 166358849
4-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]pyridine-3-carboxamide
CID 133454985
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
8-methyl-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]cinnoline-3-carboxamide
CID 166358753
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
2-(3-oxo-1,4-benzoxazin-4-yl)-N-(1-phenylethyl)acetamide
CID 3239944
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
naphthalen-1-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886676
N-[(5-bromofuran-2-yl)-isoquinolin-5-ylmethyl]propan-1-amine
CID 115852979
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
CID 133330593

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one (CID 167761072) is 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one is CC(NCCN1C(=O)COc2ccccc21)c1cccc2cnccc12.
What is the InChIKey of 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is KXDBPZHAFZSMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15(17-6-4-5-16-13-22-10-9-18(16)17)23-11-12-24-19-7-2-3-8-20(19)26-14-21(24)25/h2-10,13,15,23H,11-12,14H2,1H3.
What are the key properties of 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one?
4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-isoquinolin-5-ylethylamino)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 167761072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).