3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H17N3O — CID 103313133

IUPAC3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NCc1ccncc1
InChIInChI=1S/C16H17N3O/c20-16-15(18-11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-14(13)19-16/h1-4,7-10,15,18H,5-6,11H2,(H,19,20)
InChIKeyXXDGGFJKBCQKTF-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.12
Rot. Bonds3

About 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313133) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313133
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NCc1ccncc1
InChIInChI=1S/C16H17N3O/c20-16-15(18-11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-14(13)19-16/h1-4,7-10,15,18H,5-6,11H2,(H,19,20)
InChIKeyXXDGGFJKBCQKTF-UHFFFAOYSA-N
XLogP2.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313096
3-(furan-3-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313550
3-[(6-methyl-2-pyridinyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313284
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313451
3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106372206
3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313566
3-(3-methylbutylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313077
3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313171
3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313500
3-(5-hydroxypentylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107317427
3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313250
3-(2-thiophen-2-ylethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313099

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313133) is 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1NCc1ccncc1.
What is the InChIKey of 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is XXDGGFJKBCQKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c20-16-15(18-11-12-7-9-17-10-8-12)6-5-13-3-1-2-4-14(13)19-16/h1-4,7-10,15,18H,5-6,11H2,(H,19,20).
What are the key properties of 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 267.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).