1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride

C21H26Cl2N2OS — CID 67382360

IUPAC1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)CC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.Cl
InChIInChI=1S/C21H25ClN2OS.ClH/c1-14(2)11-20(25)16-3-5-17(24-12-16)13-26-21-18-8-10-23-9-7-15(18)4-6-19(21)22;/h3-6,12,14,23H,7-11,13H2,1-2H3;1H
InChIKeyTUCBMOKBVWIOBD-UHFFFAOYSA-N
MW425.43 g/mol
LogP5.37
Rot. Bonds6

About 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride

1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride (PubChem CID 67382360) has the molecular formula C21H26Cl2N2OS and a molecular weight of 425.43 g/mol. Its IUPAC name is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride
PubChem CID67382360
Molecular FormulaC21H26Cl2N2OS
Molecular Weight425.43 g/mol
Exact Mass424.11
IUPAC Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride
SMILESCC(C)CC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.Cl
InChIInChI=1S/C21H25ClN2OS.ClH/c1-14(2)11-20(25)16-3-5-17(24-12-16)13-26-21-18-8-10-23-9-7-15(18)4-6-19(21)22;/h3-6,12,14,23H,7-11,13H2,1-2H3;1H
InChIKeyTUCBMOKBVWIOBD-UHFFFAOYSA-N
XLogP5.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride (CID 67382360) is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride is CC(C)CC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.Cl.
What is the InChIKey of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride?
The InChIKey is TUCBMOKBVWIOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS.ClH/c1-14(2)11-20(25)16-3-5-17(24-12-16)13-26-21-18-8-10-23-9-7-15(18)4-6-19(21)22;/h3-6,12,14,23H,7-11,13H2,1-2H3;1H.
What are the key properties of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride?
1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride has a molecular weight of 425.43 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 67382360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).