1,4-diazepan-1-yl(isoquinolin-6-yl)methanone

C15H17N3O — CID 110485142

IUPAC1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
SMILESO=C(c1ccc2cnccc2c1)N1CCCNCC1
InChIInChI=1S/C15H17N3O/c19-15(18-8-1-5-16-7-9-18)13-2-3-14-11-17-6-4-12(14)10-13/h2-4,6,10-11,16H,1,5,7-9H2
InChIKeyNQAYOUXDIJGJKL-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.67
Rot. Bonds1

About 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone

1,4-diazepan-1-yl(isoquinolin-6-yl)methanone (PubChem CID 110485142) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
PubChem CID110485142
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name1,4-diazepan-1-yl(isoquinolin-6-yl)methanone
SMILESO=C(c1ccc2cnccc2c1)N1CCCNCC1
InChIInChI=1S/C15H17N3O/c19-15(18-8-1-5-16-7-9-18)13-2-3-14-11-17-6-4-12(14)10-13/h2-4,6,10-11,16H,1,5,7-9H2
InChIKeyNQAYOUXDIJGJKL-UHFFFAOYSA-N
XLogP1.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-6-yl(piperazin-1-yl)methanone
CID 110485113
1,4-diazepan-1-yl-(3-methylbenzimidazol-5-yl)methanone
CID 110469134
1,4-diazepan-1-yl(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 119414334
1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]ethanone
CID 86267920
4-(1,4-diazepane-1-carbonyl)pyridine-2-carbonitrile
CID 83894257
1,4-diazepan-1-yl-(4-phenoxyphenyl)methanone;hydrochloride
CID 119414642
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
1-[4-(4-isoquinolin-6-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 86268139
3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 119415498
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone
CID 58874677
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone?
The IUPAC name of 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone (CID 110485142) is 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone is O=C(c1ccc2cnccc2c1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone?
The InChIKey is NQAYOUXDIJGJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c19-15(18-8-1-5-16-7-9-18)13-2-3-14-11-17-6-4-12(14)10-13/h2-4,6,10-11,16H,1,5,7-9H2.
What are the key properties of 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone?
1,4-diazepan-1-yl(isoquinolin-6-yl)methanone has a molecular weight of 255.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl(isoquinolin-6-yl)methanone is sourced from PubChem (CID 110485142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).