methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride

C23H33ClFN3O3 — CID 160631647

IUPACmethyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CCC(N2CCN(c3cc(F)c4c(c3)CCNCC4)C2=O)CC1.Cl
InChIInChI=1S/C23H32FN3O3.ClH/c1-30-22(28)7-4-16-2-5-18(6-3-16)26-12-13-27(23(26)29)19-14-17-8-10-25-11-9-20(17)21(24)15-19;/h14-16,18,25H,2-13H2,1H3;1H
InChIKeyHIUUVOCFQBJKQT-UHFFFAOYSA-N
MW453.99 g/mol
LogP3.69
Rot. Bonds5

About methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride

methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride (PubChem CID 160631647) has the molecular formula C23H33ClFN3O3 and a molecular weight of 453.99 g/mol. Its IUPAC name is methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride
PubChem CID160631647
Molecular FormulaC23H33ClFN3O3
Molecular Weight453.99 g/mol
Exact Mass453.22
IUPAC Namemethyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride
SMILESCOC(=O)CCC1CCC(N2CCN(c3cc(F)c4c(c3)CCNCC4)C2=O)CC1.Cl
InChIInChI=1S/C23H32FN3O3.ClH/c1-30-22(28)7-4-16-2-5-18(6-3-16)26-12-13-27(23(26)29)19-14-17-8-10-25-11-9-20(17)21(24)15-19;/h14-16,18,25H,2-13H2,1H3;1H
InChIKeyHIUUVOCFQBJKQT-UHFFFAOYSA-N
XLogP3.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate
CID 139763854
3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 70140638
3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 18943734
ethyl 8-[3-[4-(3-ethoxy-3-oxopropyl)cyclohexyl]-2-oxoimidazolidin-1-yl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-4-carboxylate;hydrochloride
CID 70104457
3-[4-[2-oxo-3-[3-(2,2,2-trifluoroethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]imidazolidin-1-yl]cyclohexyl]propanoic acid
CID 70141208
methyl 2-[[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]amino]acetate
CID 70103829
3-[4-[3-(6-fluoro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid
CID 139763870
methyl 3-[1-(3,4-difluorophenyl)pyrrolidin-3-yl]propanoate
CID 83981606
methyl 3-[4-[3-methyl-5-oxo-1-[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-1,2,4-triazol-4-yl]cyclohexyl]propanoate
CID 18943434
methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride
CID 67844736
methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158499557
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoate
CID 22098302

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride (CID 160631647) is methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride is COC(=O)CCC1CCC(N2CCN(c3cc(F)c4c(c3)CCNCC4)C2=O)CC1.Cl.
What is the InChIKey of methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride?
The InChIKey is HIUUVOCFQBJKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3.ClH/c1-30-22(28)7-4-16-2-5-18(6-3-16)26-12-13-27(23(26)29)19-14-17-8-10-25-11-9-20(17)21(24)15-19;/h14-16,18,25H,2-13H2,1H3;1H.
What are the key properties of methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride?
methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride has a molecular weight of 453.99 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride is sourced from PubChem (CID 160631647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).