3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one

C12H14N2O2 — CID 134147146

IUPAC3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one
SMILESCOc1ccc(C2=NNC(=O)CCC2)cc1
InChIInChI=1S/C12H14N2O2/c1-16-10-7-5-9(6-8-10)11-3-2-4-12(15)14-13-11/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyDHAZMUXQCKRVMY-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.70
Rot. Bonds2

About 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one

3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one (PubChem CID 134147146) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one
PubChem CID134147146
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one
SMILESCOc1ccc(C2=NNC(=O)CCC2)cc1
InChIInChI=1S/C12H14N2O2/c1-16-10-7-5-9(6-8-10)11-3-2-4-12(15)14-13-11/h5-8H,2-4H2,1H3,(H,14,15)
InChIKeyDHAZMUXQCKRVMY-UHFFFAOYSA-N
XLogP1.70
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-Methoxyphenyl)-2,3-dihydropyridazin-3-one
CID 2810166
3(2H)-Pyridazinone, 4,5-dihydro-6-(4-propoxyphenyl)-
CID 217732
4-(3,4-Dimethoxy-phenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 22337182
6-{4-[3-((R)-2-Methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one
CID 24994127
4-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 57397654
cis-4-(3,4-Dimethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
CID 10935039
4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-2H-phthalazin-1-one
CID 22337173
6-(4-methoxystyryl)-4,5-dihydro-3(2H)-pyridazinone
CID 1475381
6-(4-fluorophenyl)-4-(4-methoxybenzyl)-3(2H)-pyridazinone
CID 2811501
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-2-phenylacetamide
CID 5399435
4-(4-methoxyphenyl)-N'-[(E)-(4-methylphenyl)methylidene]butanehydrazide
CID 9580173
N'-[(E)-(4-methoxyphenyl)methylidene]cyclopentanecarbohydrazide
CID 45928573

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one?
The IUPAC name of 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one (CID 134147146) is 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one is COc1ccc(C2=NNC(=O)CCC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one?
The InChIKey is DHAZMUXQCKRVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-10-7-5-9(6-8-10)11-3-2-4-12(15)14-13-11/h5-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one?
3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one has a molecular weight of 218.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1,4,5,6-tetrahydrodiazepin-7-one is sourced from PubChem (CID 134147146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).