(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride

C18H20ClNO — CID 69248812

IUPAC(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride
SMILESCC1CNCCc2ccc(C(=O)c3ccccc3)cc21.Cl
InChIInChI=1S/C18H19NO.ClH/c1-13-12-19-10-9-14-7-8-16(11-17(13)14)18(20)15-5-3-2-4-6-15;/h2-8,11,13,19H,9-10,12H2,1H3;1H
InChIKeyQVKHUTQYJZUPRD-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.59
Rot. Bonds2

About (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride

(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride (PubChem CID 69248812) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride.

Molecular Properties

Compound Name(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride
PubChem CID69248812
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride
SMILESCC1CNCCc2ccc(C(=O)c3ccccc3)cc21.Cl
InChIInChI=1S/C18H19NO.ClH/c1-13-12-19-10-9-14-7-8-16(11-17(13)14)18(20)15-5-3-2-4-6-15;/h2-8,11,13,19H,9-10,12H2,1H3;1H
InChIKeyQVKHUTQYJZUPRD-UHFFFAOYSA-N
XLogP3.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride?
The IUPAC name of (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride (CID 69248812) is (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride.
What is the SMILES notation for (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride?
The canonical SMILES for (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride is CC1CNCCc2ccc(C(=O)c3ccccc3)cc21.Cl.
What is the InChIKey of (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride?
The InChIKey is QVKHUTQYJZUPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.ClH/c1-13-12-19-10-9-14-7-8-16(11-17(13)14)18(20)15-5-3-2-4-6-15;/h2-8,11,13,19H,9-10,12H2,1H3;1H.
What are the key properties of (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride?
(5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride has a molecular weight of 301.82 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-phenylmethanone;hydrochloride is sourced from PubChem (CID 69248812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).