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

C16H15BrN2O — CID 103313090

IUPAC3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2O/c17-12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)19-16(15)20/h1-8,15,18H,9-10H2,(H,19,20)
InChIKeyDUAUEKSSDVPHHC-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.81
Rot. Bonds2

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

3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313090) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313090
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1ccccc1Br
InChIInChI=1S/C16H15BrN2O/c17-12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)19-16(15)20/h1-8,15,18H,9-10H2,(H,19,20)
InChIKeyDUAUEKSSDVPHHC-UHFFFAOYSA-N
XLogP3.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313143
3-(3-fluoro-2-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313252
3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313134
3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66971958
3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313076
3-[(3-ethyl-1-methylpyrazol-4-yl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107462778
3-(3-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313107
3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313341
3-(piperidin-1-ylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313466
3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313299
(3R)-3-[[(1S)-1-phenylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 10493022
N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-2-phenylacetamide
CID 139617273

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313090) is 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Nc1ccccc1Br.
What is the InChIKey of 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DUAUEKSSDVPHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-12-6-2-4-8-14(12)18-15-10-9-11-5-1-3-7-13(11)19-16(15)20/h1-8,15,18H,9-10H2,(H,19,20).
What are the key properties of 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 331.21 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).