3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione

C22H24N2O3 — CID 71606441

IUPAC3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione
SMILESO=c1oc2ccccc2c(=O)n1CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H24N2O3/c25-21-19-10-4-5-11-20(19)27-22(26)24(21)14-7-1-6-13-23-15-12-17-8-2-3-9-18(17)16-23/h2-5,8-11H,1,6-7,12-16H2
InChIKeyCFKABPMFQPJBEG-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.18
Rot. Bonds6

About 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione

3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione (PubChem CID 71606441) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione.

Molecular Properties

Compound Name3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione
PubChem CID71606441
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione
SMILESO=c1oc2ccccc2c(=O)n1CCCCCN1CCc2ccccc2C1
InChIInChI=1S/C22H24N2O3/c25-21-19-10-4-5-11-20(19)27-22(26)24(21)14-7-1-6-13-23-15-12-17-8-2-3-9-18(17)16-23/h2-5,8-11H,1,6-7,12-16H2
InChIKeyCFKABPMFQPJBEG-UHFFFAOYSA-N
XLogP3.18
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione?
The IUPAC name of 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione (CID 71606441) is 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione.
What is the SMILES notation for 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione?
The canonical SMILES for 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione is O=c1oc2ccccc2c(=O)n1CCCCCN1CCc2ccccc2C1.
What is the InChIKey of 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione?
The InChIKey is CFKABPMFQPJBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-21-19-10-4-5-11-20(19)27-22(26)24(21)14-7-1-6-13-23-15-12-17-8-2-3-9-18(17)16-23/h2-5,8-11H,1,6-7,12-16H2.
What are the key properties of 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione?
3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione has a molecular weight of 364.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-benzoxazine-2,4-dione is sourced from PubChem (CID 71606441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).