11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one

C28H28ClN3O2 — CID 66757772

IUPAC11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one
SMILESCN1C(=O)c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2cccnc21
InChIInChI=1S/C28H28ClN3O2/c1-31-26-24(8-4-16-30-26)22(23-6-2-3-7-25(23)27(31)33)9-5-17-32-18-14-28(34,15-19-32)20-10-12-21(29)13-11-20/h2-4,6-13,16,34H,5,14-15,17-19H2,1H3
InChIKeyNSIOEGXVKJUVOH-UHFFFAOYSA-N
MW474.00 g/mol
LogP5.13
Rot. Bonds4

About 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one

11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one (PubChem CID 66757772) has the molecular formula C28H28ClN3O2 and a molecular weight of 474.00 g/mol. Its IUPAC name is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one.

Molecular Properties

Compound Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one
PubChem CID66757772
Molecular FormulaC28H28ClN3O2
Molecular Weight474.00 g/mol
Exact Mass473.19
IUPAC Name11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one
SMILESCN1C(=O)c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2cccnc21
InChIInChI=1S/C28H28ClN3O2/c1-31-26-24(8-4-16-30-26)22(23-6-2-3-7-25(23)27(31)33)9-5-17-32-18-14-28(34,15-19-32)20-10-12-21(29)13-11-20/h2-4,6-13,16,34H,5,14-15,17-19H2,1H3
InChIKeyNSIOEGXVKJUVOH-UHFFFAOYSA-N
XLogP5.13
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.00
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-((4-chlorophenyl)(hydroxy)methyl)-3-(3-hydroxypropyl)-6-(2-isopropylphenyl)-1-methylpyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118875539
(4-Benzyl-4-hydroxypiperidin-1-yl)-(5-chloro-2-pyridin-4-ylphenyl)methanone
CID 89491734
3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N,N-diethylbenzamide
CID 56669057
3-[(4-chlorophenyl)-hydroxy-pyridin-3-ylmethyl]-N,N-dimethylbenzamide
CID 56676013
Cambridge id 5788304
CID 2868489
6-[(E)-3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71514534
3-(4-Chloro-2-methylphenyl)-1-{[2-(dimethylamino)pyridin-4-yl]carbonyl}piperidin-3-ol
CID 117858618
4-[(1S)-1-[[5-chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid
CID 57681816
4-[1-[[5-Chloro-2-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzoyl]amino]ethyl]benzoic acid
CID 68909983
4-Chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-1,3-diazinane-1-carbonyl]benzoic acid
CID 69399258
4-Chloro-2-fluoro-6-[3-[5-[methyl(4-methylpentyl)carbamoyl]-2-pyridinyl]-2-oxo-1,3-diazinane-1-carbonyl]benzoic acid
CID 69400208
[4-[5-[Hydroxy(phenyl)methyl]-2-pyridinyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 71083399

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one?
The IUPAC name of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one (CID 66757772) is 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one.
What is the SMILES notation for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one?
The canonical SMILES for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one is CN1C(=O)c2ccccc2C(=CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2cccnc21.
What is the InChIKey of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one?
The InChIKey is NSIOEGXVKJUVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O2/c1-31-26-24(8-4-16-30-26)22(23-6-2-3-7-25(23)27(31)33)9-5-17-32-18-14-28(34,15-19-32)20-10-12-21(29)13-11-20/h2-4,6-13,16,34H,5,14-15,17-19H2,1H3.
What are the key properties of 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one?
11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one has a molecular weight of 474.00 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5-methylpyrido[2,3-c][2]benzazepin-6-one is sourced from PubChem (CID 66757772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).