(4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

C17H16ClNO — CID 5306925

IUPAC(4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCCc2ccccc21
InChIInChI=1S/C17H16ClNO/c18-15-10-8-14(9-11-15)17(20)19-12-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-11H,3-4,6,12H2
InChIKeyTUHHRVOIMGMMSL-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.32
Rot. Bonds1

About (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone

(4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 5306925) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID5306925
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name(4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCCc2ccccc21
InChIInChI=1S/C17H16ClNO/c18-15-10-8-14(9-11-15)17(20)19-12-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-11H,3-4,6,12H2
InChIKeyTUHHRVOIMGMMSL-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 5306925) is (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is O=C(c1ccc(Cl)cc1)N1CCCCc2ccccc21.
What is the InChIKey of (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is TUHHRVOIMGMMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c18-15-10-8-14(9-11-15)17(20)19-12-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-11H,3-4,6,12H2.
What are the key properties of (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 285.77 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 5306925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).