[6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C24H27ClN2O4 — CID 14821810

IUPAC[6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3c(Cl)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C24H27ClN2O4/c1-15(28)31-23-19(16-8-10-18(30-2)11-9-16)13-20-21(25)6-3-7-22(20)27(24(23)29)14-17-5-4-12-26-17/h3,6-11,17,19,23,26H,4-5,12-14H2,1-2H3
InChIKeyUEHOEMTYJSJMSO-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.71
Rot. Bonds5

About [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

[6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 14821810) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID14821810
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name[6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3c(Cl)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1
InChIInChI=1S/C24H27ClN2O4/c1-15(28)31-23-19(16-8-10-18(30-2)11-9-16)13-20-21(25)6-3-7-22(20)27(24(23)29)14-17-5-4-12-26-17/h3,6-11,17,19,23,26H,4-5,12-14H2,1-2H3
InChIKeyUEHOEMTYJSJMSO-UHFFFAOYSA-N
XLogP3.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[7-methoxy-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 57121696
[(3S,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 131715564
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
[(3S,4R)-7-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156257
3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one
CID 70367790
[(3R,4S)-1-[2-(dimethylamino)ethyl]-7-methoxy-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 52949033
[(3S,4R)-8-chloro-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 139642631
[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 70054003
5-chloro-2-ethyl-3-(pyrrolidin-2-ylmethyl)quinazolin-4-one
CID 144977733
benzyl N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate;[(3R,4S)-1-(cyclopentylmethyl)-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 158285583
2-methyl-4-[[(2R)-pyrrolidin-2-yl]methyl]-1,4-benzoxazin-3-one
CID 102819727
1-[(3R,3aS,7aR)-3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]ethanone
CID 126417250

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 14821810) is [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc(C2Cc3c(Cl)cccc3N(CC3CCCN3)C(=O)C2OC(C)=O)cc1.
What is the InChIKey of [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is UEHOEMTYJSJMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-15(28)31-23-19(16-8-10-18(30-2)11-9-16)13-20-21(25)6-3-7-22(20)27(24(23)29)14-17-5-4-12-26-17/h3,6-11,17,19,23,26H,4-5,12-14H2,1-2H3.
What are the key properties of [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 442.94 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 14821810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).