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

C16H14Cl2N2O — CID 103313076

IUPAC3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N2O/c17-11-7-12(18)9-13(8-11)19-15-6-5-10-3-1-2-4-14(10)20-16(15)21/h1-4,7-9,15,19H,5-6H2,(H,20,21)
InChIKeyMLNCAAIIQKHFLM-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.36
Rot. Bonds2

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

3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313076) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313076
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N2O/c17-11-7-12(18)9-13(8-11)19-15-6-5-10-3-1-2-4-14(10)20-16(15)21/h1-4,7-9,15,19H,5-6H2,(H,20,21)
InChIKeyMLNCAAIIQKHFLM-UHFFFAOYSA-N
XLogP4.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313299
3-(3-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313107
3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313143
3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313090
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-(2-chloroprop-2-enylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313500
3-(3-fluoro-2-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313252
(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404863
3-(piperidin-1-ylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313466
3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313341
(3R)-3-[[(1S)-1-phenylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 10493022

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313076) is 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is MLNCAAIIQKHFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c17-11-7-12(18)9-13(8-11)19-15-6-5-10-3-1-2-4-14(10)20-16(15)21/h1-4,7-9,15,19H,5-6H2,(H,20,21).
What are the key properties of 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 321.21 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).