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

C17H17FN2O — CID 103313299

IUPAC3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(NC2CCc3ccccc3NC2=O)ccc1F
InChIInChI=1S/C17H17FN2O/c1-11-10-13(7-8-14(11)18)19-16-9-6-12-4-2-3-5-15(12)20-17(16)21/h2-5,7-8,10,16,19H,6,9H2,1H3,(H,20,21)
InChIKeyTZGHUVOIQOPOKX-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.50
Rot. Bonds2

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

3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103313299) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103313299
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1cc(NC2CCc3ccccc3NC2=O)ccc1F
InChIInChI=1S/C17H17FN2O/c1-11-10-13(7-8-14(11)18)19-16-9-6-12-4-2-3-5-15(12)20-17(16)21/h2-5,7-8,10,16,19H,6,9H2,1H3,(H,20,21)
InChIKeyTZGHUVOIQOPOKX-UHFFFAOYSA-N
XLogP3.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313107
3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313076
3-(2-fluoro-4-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313134
3-(3-fluoro-2-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313252
3-(2-bromoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313090
3-(2-iodoanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313143
3-[(4-fluorophenyl)methylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313096
2-methyl-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)amino]propanamide
CID 103313209
3-[(4,4-dimethylcyclohexyl)amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313341
3-(tritylamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 66971958
(3R)-3-[[(1S)-1-phenylethyl]amino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 10493022
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103313299) is 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1cc(NC2CCc3ccccc3NC2=O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is TZGHUVOIQOPOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-11-10-13(7-8-14(11)18)19-16-9-6-12-4-2-3-5-15(12)20-17(16)21/h2-5,7-8,10,16,19H,6,9H2,1H3,(H,20,21).
What are the key properties of 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 284.33 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103313299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).