(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one

C17H16ClNO — CID 763090

IUPAC(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
SMILESC[C@H](Cl)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16ClNO/c1-12(18)17(20)19-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)19/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyDFFNQNMWXYFKSF-LBPRGKRZSA-N
MW285.77 g/mol
LogP4.08
Rot. Bonds1

About (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one

(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one (PubChem CID 763090) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
PubChem CID763090
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
SMILESC[C@H](Cl)C(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16ClNO/c1-12(18)17(20)19-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)19/h2-9,12H,10-11H2,1H3/t12-/m0/s1
InChIKeyDFFNQNMWXYFKSF-LBPRGKRZSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763093
2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3271608
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxy-3-(propan-2-ylamino)propan-1-one;hydrochloride
CID 11726069
[(1R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxo-1-phenylethyl] acetate
CID 7282772
(2S)-2-chloro-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 2432568
(2R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propanoic acid
CID 8548710
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[(1R)-1-phenylethyl]amino]ethanone
CID 164786133
[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23744902
1-(2,2-dichloroacetyl)-3H-indol-2-one
CID 11791397
2,2-dichloro-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 22328468
2-amino-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 20806588

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The IUPAC name of (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one (CID 763090) is (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one is C[C@H](Cl)C(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The InChIKey is DFFNQNMWXYFKSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12(18)17(20)19-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)19/h2-9,12H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one has a molecular weight of 285.77 g/mol, XLogP of 4.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one is sourced from PubChem (CID 763090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).