7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C25H29N3O4S — CID 46282242

IUPAC7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCc5ccccc5C4)C3)ccc2N1
InChIInChI=1S/C25H29N3O4S/c29-24-9-3-7-19-15-22(10-11-23(19)26-24)33(31,32)28-13-4-8-21(17-28)25(30)27-14-12-18-5-1-2-6-20(18)16-27/h1-2,5-6,10-11,15,21H,3-4,7-9,12-14,16-17H2,(H,26,29)
InChIKeyBWJZKSBBKYUCLR-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.95
Rot. Bonds3

About 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 46282242) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID46282242
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCc5ccccc5C4)C3)ccc2N1
InChIInChI=1S/C25H29N3O4S/c29-24-9-3-7-19-15-22(10-11-23(19)26-24)33(31,32)28-13-4-8-21(17-28)25(30)27-14-12-18-5-1-2-6-20(18)16-27/h1-2,5-6,10-11,15,21H,3-4,7-9,12-14,16-17H2,(H,26,29)
InChIKeyBWJZKSBBKYUCLR-UHFFFAOYSA-N
XLogP2.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Related Compounds

7-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20927898
N-cycloheptyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 46282231
(3S)-N-cycloheptyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 92723399
(3R)-N-benzyl-N-ethyl-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 92723457
(3S)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 8799638
N-(2-aminoethyl)-1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-3-carboxamide;hydrochloride
CID 119971230
3,4-dihydro-1H-isoquinolin-2-yl-[1-[[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-3-yl]methanone
CID 53079172
1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 142577841
cyclopentyl-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110644472
5-[1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 154754230
7-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 126767108
[(3S)-1-(5-bromothiophen-2-yl)sulfonylpiperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 41123423

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 46282242) is 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCc5ccccc5C4)C3)ccc2N1.
What is the InChIKey of 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is BWJZKSBBKYUCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c29-24-9-3-7-19-15-22(10-11-23(19)26-24)33(31,32)28-13-4-8-21(17-28)25(30)27-14-12-18-5-1-2-6-20(18)16-27/h1-2,5-6,10-11,15,21H,3-4,7-9,12-14,16-17H2,(H,26,29).
What are the key properties of 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 467.59 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 46282242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).