[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone

C22H21N3O — CID 134076481

IUPAC[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone
SMILESCc1cc(C2c3ccccc3CCCN2C(=O)c2cccnc2)ccn1
InChIInChI=1S/C22H21N3O/c1-16-14-18(10-12-24-16)21-20-9-3-2-6-17(20)8-5-13-25(21)22(26)19-7-4-11-23-15-19/h2-4,6-7,9-12,14-15,21H,5,8,13H2,1H3
InChIKeyVUZOLEJZHPDVIF-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.96
Rot. Bonds2

About [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone

[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone (PubChem CID 134076481) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone
PubChem CID134076481
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone
SMILESCc1cc(C2c3ccccc3CCCN2C(=O)c2cccnc2)ccn1
InChIInChI=1S/C22H21N3O/c1-16-14-18(10-12-24-16)21-20-9-3-2-6-17(20)8-5-13-25(21)22(26)19-7-4-11-23-15-19/h2-4,6-7,9-12,14-15,21H,5,8,13H2,1H3
InChIKeyVUZOLEJZHPDVIF-UHFFFAOYSA-N
XLogP3.96
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

pyridin-3-yl-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400545
[1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 110288981
(4-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400524
[2-[2-(2-methyl-4-pyridinyl)ethyl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110103609
(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-3-ylmethanone
CID 110288908
(2-methoxyphenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400522
1-[1-[2-(dimethylamino)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-3-methoxypropan-1-one
CID 134076784
[2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110270750
(2-fluorophenyl)-(1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400518
(3-chlorophenyl)-(6-methyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289095
(4-methoxyphenyl)-(6-methyl-1-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289077
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone (CID 134076481) is [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone is Cc1cc(C2c3ccccc3CCCN2C(=O)c2cccnc2)ccn1.
What is the InChIKey of [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone?
The InChIKey is VUZOLEJZHPDVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-14-18(10-12-24-16)21-20-9-3-2-6-17(20)8-5-13-25(21)22(26)19-7-4-11-23-15-19/h2-4,6-7,9-12,14-15,21H,5,8,13H2,1H3.
What are the key properties of [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone?
[1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone has a molecular weight of 343.43 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-4-pyridinyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 134076481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).