1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one

C21H21N5O2 — CID 56887587

IUPAC1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)CCN1
InChIInChI=1S/C21H21N5O2/c27-19-11-13-25(14-12-22-19)21(28)18-15-26(24-23-18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,22,27)
InChIKeyBNHMDDYKJQWHQV-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.88
Rot. Bonds4

About 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one

1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 56887587) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one
PubChem CID56887587
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)CCN1
InChIInChI=1S/C21H21N5O2/c27-19-11-13-25(14-12-22-19)21(28)18-15-26(24-23-18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,22,27)
InChIKeyBNHMDDYKJQWHQV-UHFFFAOYSA-N
XLogP1.88
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(pyrazine-2-carbonyl)-1,4-diazepan-5-one
CID 62046605
1-(4-aminoquinoline-2-carbonyl)-1,4-diazepan-5-one
CID 63375057
1-(1,2,5-thiadiazole-3-carbonyl)-1,4-diazepan-5-one
CID 62046931
1-(1H-indazole-3-carbonyl)-1,4-diazepan-5-one
CID 62045249
1-[2,5-dimethyl-1-[(1R)-1-phenylethyl]pyrrole-3-carbonyl]-1,4-diazepan-5-one
CID 95589832
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064
1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 62317121
1-[4-methyl-2-oxo-1-(1-phenylethyl)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 172655296
(1-benzhydryltriazol-4-yl)-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 26411710
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
N-[(1S)-1,2-diphenylethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95306843

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one (CID 56887587) is 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one is O=C1CCN(C(=O)c2cn(C(c3ccccc3)c3ccccc3)nn2)CCN1.
What is the InChIKey of 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is BNHMDDYKJQWHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-19-11-13-25(14-12-22-19)21(28)18-15-26(24-23-18)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,22,27).
What are the key properties of 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one?
1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 375.43 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzhydryltriazole-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56887587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).