7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C22H22N4O — CID 118577272

IUPAC7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc(-c2cccc(C3CC(=O)Nc4cc(N)ccc4N3)c2)cc(C)n1
InChIInChI=1S/C22H22N4O/c1-13-8-17(9-14(2)24-13)15-4-3-5-16(10-15)20-12-22(27)26-21-11-18(23)6-7-19(21)25-20/h3-11,20,25H,12,23H2,1-2H3,(H,26,27)
InChIKeyQGOQPUDKPOMWEA-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.44
Rot. Bonds2

About 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 118577272) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID118577272
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCc1cc(-c2cccc(C3CC(=O)Nc4cc(N)ccc4N3)c2)cc(C)n1
InChIInChI=1S/C22H22N4O/c1-13-8-17(9-14(2)24-13)15-4-3-5-16(10-15)20-12-22(27)26-21-11-18(23)6-7-19(21)25-20/h3-11,20,25H,12,23H2,1-2H3,(H,26,27)
InChIKeyQGOQPUDKPOMWEA-UHFFFAOYSA-N
XLogP4.44
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 118577272) is 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is Cc1cc(-c2cccc(C3CC(=O)Nc4cc(N)ccc4N3)c2)cc(C)n1.
What is the InChIKey of 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is QGOQPUDKPOMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-13-8-17(9-14(2)24-13)15-4-3-5-16(10-15)20-12-22(27)26-21-11-18(23)6-7-19(21)25-20/h3-11,20,25H,12,23H2,1-2H3,(H,26,27).
What are the key properties of 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 358.45 g/mol, XLogP of 4.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 118577272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).