(3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C11H12F2N2O — CID 130340586

IUPAC(3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@H]1N
InChIInChI=1S/C11H12F2N2O/c1-5-2-6-3-7(12)4-8(13)10(6)15-11(16)9(5)14/h3-5,9H,2,14H2,1H3,(H,15,16)/t5-,9+/m1/s1
InChIKeyDGIZTGGNEYGGAY-ANLVUFKYSA-N
MW226.23 g/mol
LogP1.42
Rot. Bonds

About (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 130340586) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID130340586
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name(3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@H]1N
InChIInChI=1S/C11H12F2N2O/c1-5-2-6-3-7(12)4-8(13)10(6)15-11(16)9(5)14/h3-5,9H,2,14H2,1H3,(H,15,16)/t5-,9+/m1/s1
InChIKeyDGIZTGGNEYGGAY-ANLVUFKYSA-N
XLogP1.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317511
2-amino-5,7-difluoro-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-3-one
CID 130317310
8-fluoro-6-methyl-2-oxo-3,4-dihydro-1H-quinoline-3-carboxylic acid
CID 114553186
(5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 130317442
3-amino-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 84618485
(2R)-4,6-difluoro-2,3-dihydro-1H-inden-2-amine
CID 99644311
3-cyclopropyl-5,7-difluoro-1,3-dihydroindol-2-one
CID 106986568
ethyl 5,7-difluoro-2,3-dihydro-1H-indole-2-carboxylate
CID 131512991
1-[(3-cyanophenyl)methyl]-N-[(3R,4R)-7,9-difluoro-4-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130317161
3-(aminomethyl)-6,8-difluoro-4-methyl-1,3-dihydroquinoxalin-2-one
CID 84625224
3-(4,4-dimethylcyclohexyl)-5,7-difluoro-1,3-dihydroindol-2-one
CID 106986942
2,4-difluoro-6a,7-dihydro-5H-indolo[1,2-a]quinoxalin-6-one
CID 115510050

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 130340586) is (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is C[C@@H]1Cc2cc(F)cc(F)c2NC(=O)[C@H]1N.
What is the InChIKey of (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DGIZTGGNEYGGAY-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-5-2-6-3-7(12)4-8(13)10(6)15-11(16)9(5)14/h3-5,9H,2,14H2,1H3,(H,15,16)/t5-,9+/m1/s1.
What are the key properties of (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 226.23 g/mol, XLogP of 1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-7,9-difluoro-4-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 130340586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).