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

C16H22N2O2 — CID 103313250

IUPAC3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NCC1CCCCO1
InChIInChI=1S/C16H22N2O2/c19-16-15(17-11-13-6-3-4-10-20-13)9-8-12-5-1-2-7-14(12)18-16/h1-2,5,7,13,15,17H,3-4,6,8-11H2,(H,18,19)
InChIKeyOKGUMXQPJMRMNC-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.10
Rot. Bonds3

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

3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313250) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313250
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1NCC1CCCCO1
InChIInChI=1S/C16H22N2O2/c19-16-15(17-11-13-6-3-4-10-20-13)9-8-12-5-1-2-7-14(12)18-16/h1-2,5,7,13,15,17H,3-4,6,8-11H2,(H,18,19)
InChIKeyOKGUMXQPJMRMNC-UHFFFAOYSA-N
XLogP2.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.10
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
(3R)-3-[[(2R)-oxan-2-yl]methylamino]pyrrolidine-2,5-dione
CID 98630960
3-(furan-3-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313550
3-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313500
3-(3-methylbutylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313077
3-(2-methylprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313566
3-(5-hydroxypentylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107317427
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313451
3-(2-thiophen-2-ylethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313099
3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106372206
3-[[(1S)-1-cyclopentylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313430
3-(hex-5-ynylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 106211618

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313250) is 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1NCC1CCCCO1.
What is the InChIKey of 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is OKGUMXQPJMRMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16-15(17-11-13-6-3-4-10-20-13)9-8-12-5-1-2-7-14(12)18-16/h1-2,5,7,13,15,17H,3-4,6,8-11H2,(H,18,19).
What are the key properties of 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-ylmethylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).