4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one

C19H21N3O3 — CID 74234424

IUPAC4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C19H21N3O3/c1-12(23)21-9-13-6-7-14(11-21)22(10-13)19(25)17-8-20-18(24)16-5-3-2-4-15(16)17/h2-5,8,13-14H,6-7,9-11H2,1H3,(H,20,24)/t13-,14+/m0/s1
InChIKeyQCHSOBHKZZILDJ-UONOGXRCSA-N
MW339.39 g/mol
LogP1.61
Rot. Bonds1

About 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one

4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one (PubChem CID 74234424) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
PubChem CID74234424
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
SMILESCC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)c3ccccc13)C2
InChIInChI=1S/C19H21N3O3/c1-12(23)21-9-13-6-7-14(11-21)22(10-13)19(25)17-8-20-18(24)16-5-3-2-4-15(16)17/h2-5,8,13-14H,6-7,9-11H2,1H3,(H,20,24)/t13-,14+/m0/s1
InChIKeyQCHSOBHKZZILDJ-UONOGXRCSA-N
XLogP1.61
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one (CID 74234424) is 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one is CC(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1c[nH]c(=O)c3ccccc13)C2.
What is the InChIKey of 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is QCHSOBHKZZILDJ-UONOGXRCSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-12(23)21-9-13-6-7-14(11-21)22(10-13)19(25)17-8-20-18(24)16-5-3-2-4-15(16)17/h2-5,8,13-14H,6-7,9-11H2,1H3,(H,20,24)/t13-,14+/m0/s1.
What are the key properties of 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one?
4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 339.39 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 74234424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).