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

C23H29ClN2OS — CID 58073971

IUPAC1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1
InChIInChI=1S/C23H29ClN2OS/c1-23(2,3)11-8-21(27)17-4-6-18(26-14-17)15-28-22-19-10-13-25-12-9-16(19)5-7-20(22)24/h4-7,14,25H,8-13,15H2,1-3H3
InChIKeyZDIZGXCOZMKTAY-UHFFFAOYSA-N
MW417.02 g/mol
LogP5.72
Rot. Bonds6

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

1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one (PubChem CID 58073971) has the molecular formula C23H29ClN2OS and a molecular weight of 417.02 g/mol. Its IUPAC name is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one
PubChem CID58073971
Molecular FormulaC23H29ClN2OS
Molecular Weight417.02 g/mol
Exact Mass416.17
IUPAC Name1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1
InChIInChI=1S/C23H29ClN2OS/c1-23(2,3)11-8-21(27)17-4-6-18(26-14-17)15-28-22-19-10-13-25-12-9-16(19)5-7-20(22)24/h4-7,14,25H,8-13,15H2,1-3H3
InChIKeyZDIZGXCOZMKTAY-UHFFFAOYSA-N
XLogP5.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.02
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-4,4-dimethylpentan-1-one?
The IUPAC name of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one (CID 58073971) is 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)c1ccc(CSc2c(Cl)ccc3c2CCNCC3)nc1.
What is the InChIKey of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one?
The InChIKey is ZDIZGXCOZMKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2OS/c1-23(2,3)11-8-21(27)17-4-6-18(26-14-17)15-28-22-19-10-13-25-12-9-16(19)5-7-20(22)24/h4-7,14,25H,8-13,15H2,1-3H3.
What are the key properties of 1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one?
1-[6-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanylmethyl]-3-pyridinyl]-4,4-dimethylpentan-1-one has a molecular weight of 417.02 g/mol, XLogP of 5.72, 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]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 58073971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).