1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione

C26H31ClN2O2 — CID 21108370

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C26H31ClN2O2/c27-24-8-6-19(7-9-24)21-12-16-29(17-13-21)26(31)3-1-2-25(30)23-5-4-20-10-14-28-15-11-22(20)18-23/h4-9,18,21,28H,1-3,10-17H2
InChIKeyFGLLYHZTDMDVQU-UHFFFAOYSA-N
MW439.00 g/mol
LogP4.79
Rot. Bonds6

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione

1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione (PubChem CID 21108370) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
PubChem CID21108370
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C26H31ClN2O2/c27-24-8-6-19(7-9-24)21-12-16-29(17-13-21)26(31)3-1-2-25(30)23-5-4-20-10-14-28-15-11-22(20)18-23/h4-9,18,21,28H,1-3,10-17H2
InChIKeyFGLLYHZTDMDVQU-UHFFFAOYSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorophenyl)piperidin-1-yl]-4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butane-1,4-dione
CID 21108271
(E)-1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)but-2-ene-1,4-dione
CID 21108154
1-[4-(4-chlorophenyl)piperidin-1-yl]-4-(2-methyl-1,3-dihydroisoindol-5-yl)butane-1,4-dione
CID 21108281
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one
CID 21108056
4-[4-(4-chlorophenyl)piperidin-1-yl]-1-(3-methyl-2,4,5,6-tetrahydro-1H-3-benzazocin-8-yl)butan-1-one
CID 142096955
1-[4-[butyl(methyl)amino]piperidin-1-yl]-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 142096999
1-(4-benzylpiperidin-1-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108299
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)butane-1,4-dione
CID 21108317
1-(1,2,3,4,5,6-hexahydro-3-benzazocin-9-yl)-4-[4-(2-hydroxyethyl)piperidin-1-yl]butane-1,4-dione
CID 142096956
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 55551472
5-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperidin-1-yl]pentan-1-one
CID 57153662
1-(4-chlorophenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119402634

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione (CID 21108370) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCNCC2.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione?
The InChIKey is FGLLYHZTDMDVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O2/c27-24-8-6-19(7-9-24)21-12-16-29(17-13-21)26(31)3-1-2-25(30)23-5-4-20-10-14-28-15-11-22(20)18-23/h4-9,18,21,28H,1-3,10-17H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione?
1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione has a molecular weight of 439.00 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)pentane-1,5-dione is sourced from PubChem (CID 21108370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).