3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one

C20H22N2O2 — CID 10019042

IUPAC3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c23-20-22(18-9-3-4-10-19(18)24-20)13-6-5-12-21-14-11-16-7-1-2-8-17(16)15-21/h1-4,7-10H,5-6,11-15H2
InChIKeyIJUATJKBMRWAFC-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.43
Rot. Bonds5

About 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one

3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 10019042) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID10019042
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O2/c23-20-22(18-9-3-4-10-19(18)24-20)13-6-5-12-21-14-11-16-7-1-2-8-17(16)15-21/h1-4,7-10H,5-6,11-15H2
InChIKeyIJUATJKBMRWAFC-UHFFFAOYSA-N
XLogP3.43
TPSA38.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one (CID 10019042) is 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCc2ccccc2C1.
What is the InChIKey of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is IJUATJKBMRWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c23-20-22(18-9-3-4-10-19(18)24-20)13-6-5-12-21-14-11-16-7-1-2-8-17(16)15-21/h1-4,7-10H,5-6,11-15H2.
What are the key properties of 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one?
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 322.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10019042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).