3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride

C22H31ClFN3O3 — CID 70140638

IUPAC3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCC1CCC(N2CCN(c3ccc4c(c3F)CCNCC4)C2=O)CC1
InChIInChI=1S/C22H30FN3O3.ClH/c23-21-18-10-12-24-11-9-16(18)4-7-19(21)26-14-13-25(22(26)29)17-5-1-15(2-6-17)3-8-20(27)28;/h4,7,15,17,24H,1-3,5-6,8-14H2,(H,27,28);1H
InChIKeyJJDCRJMYCYEOEH-UHFFFAOYSA-N
MW439.96 g/mol
LogP3.60
Rot. Bonds5

About 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride

3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride (PubChem CID 70140638) has the molecular formula C22H31ClFN3O3 and a molecular weight of 439.96 g/mol. Its IUPAC name is 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
PubChem CID70140638
Molecular FormulaC22H31ClFN3O3
Molecular Weight439.96 g/mol
Exact Mass439.20
IUPAC Name3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCC1CCC(N2CCN(c3ccc4c(c3F)CCNCC4)C2=O)CC1
InChIInChI=1S/C22H30FN3O3.ClH/c23-21-18-10-12-24-11-9-16(18)4-7-19(21)26-14-13-25(22(26)29)17-5-1-15(2-6-17)3-8-20(27)28;/h4,7,15,17,24H,1-3,5-6,8-14H2,(H,27,28);1H
InChIKeyJJDCRJMYCYEOEH-UHFFFAOYSA-N
XLogP3.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride with MolForge

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Related Compounds

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-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate;hydrochloride
CID 160631647
3-[4-[3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 18943734
2-[4-[2-oxo-3-(6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-yl)imidazolidin-1-yl]cyclohexyl]acetic acid;hydrochloride
CID 67721411
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
3-[4-[3-methyl-5-oxo-4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,2,4-triazol-1-yl]cyclohexyl]propanoic acid;hydrochloride
CID 18943689
methyl 3-[4-[3-(3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoate
CID 139763854
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-[3-fluoro-4-[2-oxo-3-(2-piperidin-4-ylethyl)imidazolidin-1-yl]phenyl]prop-2-enoic acid
CID 70075918
3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylcarbamoylamino)cyclohexyl]propanoic acid
CID 159519072
3-[1-(4-bromo-2-fluorophenyl)piperidin-4-yl]propanoic acid
CID 175918832
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride?
The IUPAC name of 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) is 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride is Cl.O=C(O)CCC1CCC(N2CCN(c3ccc4c(c3F)CCNCC4)C2=O)CC1.
What is the InChIKey of 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride?
The InChIKey is JJDCRJMYCYEOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3.ClH/c23-21-18-10-12-24-11-9-16(18)4-7-19(21)26-14-13-25(22(26)29)17-5-1-15(2-6-17)3-8-20(27)28;/h4,7,15,17,24H,1-3,5-6,8-14H2,(H,27,28);1H.
What are the key properties of 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride?
3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride has a molecular weight of 439.96 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(6-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-2-oxoimidazolidin-1-yl]cyclohexyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70140638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).