pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

C14H14N4O — CID 104671715

IUPACpyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1ccnnc1)N1CCCNc2ccccc21
InChIInChI=1S/C14H14N4O/c19-14(11-6-8-16-17-10-11)18-9-3-7-15-12-4-1-2-5-13(12)18/h1-2,4-6,8,10,15H,3,7,9H2
InChIKeyBVKOMJQNCMAKDN-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.94
Rot. Bonds1

About pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone

pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (PubChem CID 104671715) has the molecular formula C14H14N4O and a molecular weight of 254.29 g/mol. Its IUPAC name is pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.

Molecular Properties

Compound Namepyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
PubChem CID104671715
Molecular FormulaC14H14N4O
Molecular Weight254.29 g/mol
Exact Mass254.12
IUPAC Namepyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
SMILESO=C(c1ccnnc1)N1CCCNc2ccccc21
InChIInChI=1S/C14H14N4O/c19-14(11-6-8-16-17-10-11)18-9-3-7-15-12-4-1-2-5-13(12)18/h1-2,4-6,8,10,15H,3,7,9H2
InChIKeyBVKOMJQNCMAKDN-UHFFFAOYSA-N
XLogP1.94
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl(1,2,5-thiadiazol-3-yl)methanone
CID 113284123
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
(3-bromo-5-chlorophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 107940166
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
(5-methyl-1,2-oxazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311248
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403

Frequently Asked Questions

What is the IUPAC name of pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The IUPAC name of pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone (CID 104671715) is pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone.
What is the SMILES notation for pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The canonical SMILES for pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is O=C(c1ccnnc1)N1CCCNc2ccccc21.
What is the InChIKey of pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
The InChIKey is BVKOMJQNCMAKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O/c19-14(11-6-8-16-17-10-11)18-9-3-7-15-12-4-1-2-5-13(12)18/h1-2,4-6,8,10,15H,3,7,9H2.
What are the key properties of pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone?
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone has a molecular weight of 254.29 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone is sourced from PubChem (CID 104671715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).