7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one

C19H21N3O3 — CID 134139097

IUPAC7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one
SMILESCOc1ccc(C2=NN(Cc3cccnc3)C(=O)CCC2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-24-17-9-8-15(11-18(17)25-2)16-6-3-7-19(23)22(21-16)13-14-5-4-10-20-12-14/h4-5,8-12H,3,6-7,13H2,1-2H3
InChIKeyPVYMADWAKDUZFF-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.02
Rot. Bonds5

About 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one

7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one (PubChem CID 134139097) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one
PubChem CID134139097
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one
SMILESCOc1ccc(C2=NN(Cc3cccnc3)C(=O)CCC2)cc1OC
InChIInChI=1S/C19H21N3O3/c1-24-17-9-8-15(11-18(17)25-2)16-6-3-7-19(23)22(21-16)13-14-5-4-10-20-12-14/h4-5,8-12H,3,6-7,13H2,1-2H3
InChIKeyPVYMADWAKDUZFF-UHFFFAOYSA-N
XLogP3.02
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one (CID 134139097) is 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one is COc1ccc(C2=NN(Cc3cccnc3)C(=O)CCC2)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one?
The InChIKey is PVYMADWAKDUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-24-17-9-8-15(11-18(17)25-2)16-6-3-7-19(23)22(21-16)13-14-5-4-10-20-12-14/h4-5,8-12H,3,6-7,13H2,1-2H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one?
7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one has a molecular weight of 339.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)-5,6-dihydro-4H-diazepin-3-one is sourced from PubChem (CID 134139097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).