N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

C23H27N3O3 — CID 5307787

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2
InChIInChI=1S/C23H27N3O3/c1-16-7-8-20-19(13-16)25-23(28)21(29-20)14-22(27)24-10-4-11-26-12-9-17-5-2-3-6-18(17)15-26/h2-3,5-8,13,21H,4,9-12,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyCUMAXSVVYSSERR-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.65
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (PubChem CID 5307787) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
PubChem CID5307787
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
SMILESCc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2
InChIInChI=1S/C23H27N3O3/c1-16-7-8-20-19(13-16)25-23(28)21(29-20)14-22(27)24-10-4-11-26-12-9-17-5-2-3-6-18(17)15-26/h2-3,5-8,13,21H,4,9-12,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeyCUMAXSVVYSSERR-UHFFFAOYSA-N
XLogP2.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide (CID 5307787) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN1CCc3ccccc3C1)O2.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
The InChIKey is CUMAXSVVYSSERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-7-8-20-19(13-16)25-23(28)21(29-20)14-22(27)24-10-4-11-26-12-9-17-5-2-3-6-18(17)15-26/h2-3,5-8,13,21H,4,9-12,14-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide has a molecular weight of 393.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide is sourced from PubChem (CID 5307787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).