1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one

C15H19N3O2 — CID 65262352

IUPAC1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2CNCc3ccccc32)CCN1
InChIInChI=1S/C15H19N3O2/c19-14-5-7-18(8-6-17-14)15(20)13-10-16-9-11-3-1-2-4-12(11)13/h1-4,13,16H,5-10H2,(H,17,19)
InChIKeyQAHQWLQCBRZKMW-UHFFFAOYSA-N
MW273.34 g/mol
LogP0.22
Rot. Bonds1

About 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one

1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 65262352) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one
PubChem CID65262352
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2CNCc3ccccc32)CCN1
InChIInChI=1S/C15H19N3O2/c19-14-5-7-18(8-6-17-14)15(20)13-10-16-9-11-3-1-2-4-12(11)13/h1-4,13,16H,5-10H2,(H,17,19)
InChIKeyQAHQWLQCBRZKMW-UHFFFAOYSA-N
XLogP0.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

piperidin-1-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260359
3,4-dihydro-1H-isoquinolin-2-yl(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 82584257
(1-oxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262107
(1,1-dioxo-1,4-thiazinan-4-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260608
(4-benzylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 113241095
4-(1,2,3,4-tetrahydronaphthalene-1-carbonyl)piperazin-2-one
CID 60728850
[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 107217468
(3-methylpyrrolidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65262533
(4-propylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65260455
(4,4-dimethylazepan-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 65281483
(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanone
CID 114678463
1-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl)piperidin-4-one
CID 66395152

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one (CID 65262352) is 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)C2CNCc3ccccc32)CCN1.
What is the InChIKey of 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is QAHQWLQCBRZKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c19-14-5-7-18(8-6-17-14)15(20)13-10-16-9-11-3-1-2-4-12(11)13/h1-4,13,16H,5-10H2,(H,17,19).
What are the key properties of 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one?
1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 273.34 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4-tetrahydroisoquinoline-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 65262352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).