2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C16H14N4O — CID 27162395

IUPAC2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H14N4O/c21-16(12-5-6-14-15(9-12)18-19-17-14)20-8-7-11-3-1-2-4-13(11)10-20/h1-6,9H,7-8,10H2,(H,17,18,19)
InChIKeyCYEHLYWEEJZOPN-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.16
Rot. Bonds1

About 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone

2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 27162395) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID27162395
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CCc2ccccc2C1
InChIInChI=1S/C16H14N4O/c21-16(12-5-6-14-15(9-12)18-19-17-14)20-8-7-11-3-1-2-4-13(11)10-20/h1-6,9H,7-8,10H2,(H,17,18,19)
InChIKeyCYEHLYWEEJZOPN-UHFFFAOYSA-N
XLogP2.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 27162395) is 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc2n[nH]nc2c1)N1CCc2ccccc2C1.
What is the InChIKey of 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CYEHLYWEEJZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c21-16(12-5-6-14-15(9-12)18-19-17-14)20-8-7-11-3-1-2-4-13(11)10-20/h1-6,9H,7-8,10H2,(H,17,18,19).
What are the key properties of 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 278.32 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 27162395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).