[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride

C23H22Cl2N2OS — CID 11190024

IUPAC[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1cccnc1
InChIInChI=1S/C23H21ClN2OS.ClH/c24-21-8-7-17-9-12-25-13-10-20(17)23(21)28-15-16-3-5-18(6-4-16)22(27)19-2-1-11-26-14-19;/h1-8,11,14,25H,9-10,12-13,15H2;1H
InChIKeyFEHPYYIZRQIRDL-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.37
Rot. Bonds5

About [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride

[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride (PubChem CID 11190024) has the molecular formula C23H22Cl2N2OS and a molecular weight of 445.42 g/mol. Its IUPAC name is [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride
PubChem CID11190024
Molecular FormulaC23H22Cl2N2OS
Molecular Weight445.42 g/mol
Exact Mass444.08
IUPAC Name[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1cccnc1
InChIInChI=1S/C23H21ClN2OS.ClH/c24-21-8-7-17-9-12-25-13-10-20(17)23(21)28-15-16-3-5-18(6-4-16)22(27)19-2-1-11-26-14-19;/h1-8,11,14,25H,9-10,12-13,15H2;1H
InChIKeyFEHPYYIZRQIRDL-UHFFFAOYSA-N
XLogP5.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride?
The IUPAC name of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride (CID 11190024) is [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride?
The canonical SMILES for [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride is Cl.O=C(c1ccc(CSc2c(Cl)ccc3c2CCNCC3)cc1)c1cccnc1.
What is the InChIKey of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride?
The InChIKey is FEHPYYIZRQIRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2OS.ClH/c24-21-8-7-17-9-12-25-13-10-20(17)23(21)28-15-16-3-5-18(6-4-16)22(27)19-2-1-11-26-14-19;/h1-8,11,14,25H,9-10,12-13,15H2;1H.
What are the key properties of [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride?
[4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride has a molecular weight of 445.42 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]phenyl]-pyridin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 11190024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).