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

C17H16ClNO — CID 606961

IUPAC3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
SMILESO=C(CCCl)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2
InChIKeyCBHZSZTVGIGNRU-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.08
Rot. Bonds2

About 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one

3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one (PubChem CID 606961) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
PubChem CID606961
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
SMILESO=C(CCCl)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H16ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2
InChIKeyCBHZSZTVGIGNRU-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

3-azido-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 166010085
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
10-(3-chloropropanoyl)-3-methyl-5H-pyrrolo[3,2-b][1]benzazepin-4-one
CID 70551829
2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
CID 125472514
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)acetyl chloride
CID 4641379
(2R)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763093
(2S)-2-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 763090
3-amino-1-[2,3-bis(ethenyl)-4,5-dihydro-1-benzazepin-1-yl]propan-1-one
CID 168879440
9H-acridine-10-carbonyl chloride
CID 165358723
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-morpholin-4-ylethanone
CID 777342
1-[3-(4-benzylpiperidin-1-yl)propanoyl]-3,4-dihydroquinolin-2-one
CID 22377667

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one (CID 606961) is 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one is O=C(CCCl)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
The InChIKey is CBHZSZTVGIGNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-12-11-17(20)19-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)19/h1-8H,9-12H2.
What are the key properties of 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one?
3-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, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one is sourced from PubChem (CID 606961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).